Errors in I.P. (eV)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

H2 Hydrogen

15.40

-0.37

-0.36

-0.37

0.71

-0.48

0.35

0.35

CH4 Methane

13.60

0.13

0.08

-0.38

0.04

-0.29

0.27

0.27

C2H2 Acetylene

11.40

0.22

0.19

-0.03

0.21

0.10

-0.39

-0.39

C2H4 Ethylene

10.51

0.24

0.17

-0.13

0.13

0.04

-0.33

-0.33

C2H6 Ethane

12.00

-0.03

-0.08

-0.34

-0.02

-0.23

0.70

0.70

C3 Carbon, trimer

11.10

-0.17

-0.39

0.07

0.65

0.23

-0.06

-0.06

C3H4 Allene

10.07

0.33

0.30

-0.08

0.11

0.07

-0.05

-0.05

C3H4 Cyclopropene

9.86

0.31

0.22

-0.16

0.01

-0.04

0.03

0.03

C3H4 Propyne

10.37

0.39

0.36

0.29

0.53

0.37

0.35

0.35

C3H6 Cyclopropane

11.00

0.59

0.41

0.30

0.78

0.48

0.43

0.43

C3H6 Propene

9.88

0.24

0.16

-0.03

0.23

0.11

0.08

0.08

C3H8 Propane

11.50

-0.11

-0.16

-0.31

0.01

-0.18

0.83

0.83

C4H2 Diacetylene

10.17

0.36

0.41

0.16

0.30

0.20

-0.19

-0.19

C4H4 CH2=C=C=CH2

9.10

0.55

0.52

0.10

0.24

0.24

-0.09

-0.09

C4H6 1,2-Butadiene

9.15

0.64

0.57

0.38

0.57

0.52

0.69

0.69

C4H6 1,3-Butadiene

9.08

0.53

0.50

0.16

0.39

0.25

0.06

0.06

C4H6 1-Butyne

10.20

0.43

0.42

0.34

0.57

0.43

0.48

0.48

C4H6 2-Butyne

9.60

0.45

0.42

0.52

0.74

0.57

0.87

0.87

C4H6 Cyclobutene

9.43

0.50

0.38

0.14

0.39

0.29

0.34

0.34

C4H8 1-Butene

9.70

0.33

0.27

0.08

0.33

0.23

0.24

0.24

C4H8 Cyclobutane

10.70

0.37

0.32

0.05

0.32

0.29

1.10

1.10

C4H10 Isobutane

11.40

-0.12

-0.19

-0.15

0.19

-0.11

0.72

0.72

C4H10 n-Butane, trans

11.20

-0.03

-0.07

-0.17

0.15

-0.03

1.01

1.01

C5H6 Cyclopentadiene

8.57

0.74

0.63

0.42

0.66

0.51

0.47

0.47

C5H8 Cyclopentene

9.18

0.32

0.25

0.12

0.35

0.26

0.54

0.54

C5H10 Cyclopentane

10.50

0.52

0.51

0.31

0.58

0.47

1.56

1.56

C5H12 n-Pentane

10.30

0.78

0.74

0.67

0.99

0.81

1.85

1.85

C5H12 Neopentane

11.30

0.08

0.04

0.24

0.76

0.23

0.82

0.82

C6H6 Benzene

9.25

0.57

0.39

0.18

0.50

0.40

0.14

0.14

C6H10 Cyclohexene

10.30

-0.81

-0.90

-0.94

-0.71

-0.81

-0.55

-0.55

C6H12 Cyclohexane

10.30

0.51

0.48

0.57

0.99

0.64

1.44

1.44

C7H8 Cycloheptatriene

8.50

0.51

0.39

0.37

0.46

0.25

0.22

0.22

C7H8 Toluene

8.82

0.61

0.42

0.32

0.62

0.51

0.46

0.46

C8H10 Ethylbenzene

8.80

0.65

0.47

0.39

0.72

0.58

0.48

0.48

C8H14 Bicyclo(2.2.2)-octane

9.45

0.93

0.89

1.07

1.49

1.11

1.95

1.95

C10H8 Naphthalene

8.15

0.80

0.73

0.45

0.69

0.56

0.42

0.42

C10H16 Adamantane

9.60

0.60

0.57

0.80

1.25

0.83

1.67

1.67

C14H10 Anthracene

8.16

0.23

0.21

-0.12

0.09

-0.04

-0.11

-0.11

NH3 Ammonia

10.85

-0.70

-0.75

-1.02

-1.16

-0.44

0.34

0.34

CNH Hydrogen cyanide

13.60

0.20

-0.47

0.06

-1.00

0.08

-0.19

-0.19

CNH5 Methylamine

9.60

-0.12

-0.18

-0.26

-0.20

0.16

0.96

0.96

C2NH3 Acetonitrile

12.21

0.56

0.56

0.52

0.12

0.25

0.58

0.58

C2NH3 Methyl isocyanide

11.32

0.28

0.17

0.55

0.38

0.66

0.92

0.92

C2NH5 Ethyleneimine (Azirane)

9.90

0.27

0.07

0.17

0.02

0.42

0.78

0.78

C2NH7 Dimethylamine

8.93

0.15

0.03

0.24

0.29

0.47

1.12

1.12

C2NH7 Ethylamine

9.50

0.02

-0.04

-0.02

0.00

0.39

1.00

1.00

C3NH CH.C.CN

11.75

0.20

0.24

0.04

-0.17

-0.10

-0.40

-0.40

C3NH3 Acrylonitrile

10.91

0.37

0.34

0.00

-0.03

-0.05

-0.30

-0.30

C3NH5 Ethyl cyanide

11.90

0.38

0.40

0.18

0.11

0.09

0.69

0.69

C3NH9 Trimethylamine

8.54

0.28

0.12

0.60

0.53

0.58

1.05

1.05

C4NH5 Pyrrole

8.21

0.81

0.69

0.36

0.72

0.45

0.35

0.35

C5NH5 Pyridine

9.67

0.57

0.43

0.14

0.43

0.26

0.02

0.02

C6NH7 Aniline

7.70

0.62

0.52

0.37

0.37

0.51

0.51

0.51

C7NH5 Phenyl cyanide

9.70

0.63

0.48

0.24

0.40

0.32

0.11

0.11

N2 Nitrogen

15.60

-1.94

-2.74

-2.29

-1.80

-1.28

-0.73

-0.73

CN2H2 Diazomethane

9.00

0.54

0.53

0.03

0.22

-0.18

-0.33

-0.33

CN2H6 Methylhydrazine

9.30

-0.55

-0.72

-0.69

-0.37

-0.35

0.36

0.36

C2N2 Cyanogen

13.36

0.43

0.22

0.51

-0.49

-0.05

-0.16

-0.16

CN3H3 Methyl Azide

9.81

0.11

0.13

0.08

0.15

-0.22

0.11

0.11

H2O Water

12.62

-0.51

-0.71

-0.36

-0.30

-0.16

-0.43

-0.43

CO Carbon monoxide

14.01

-1.68

-1.99

-0.99

-0.98

-0.70

-0.58

-0.58

CH2O Formaldehyde

10.10

0.25

0.10

0.46

0.53

0.68

0.94

0.94

CH4O Methanol

10.96

-0.23

-0.43

0.00

0.17

0.17

0.46

0.46

C2H2O Ketene

9.64

0.25

0.22

-0.16

-0.18

-0.04

-0.35

-0.35

C2H4O Acetaldehyde

10.21

0.09

0.03

0.36

0.50

0.51

0.67

0.67

C2H4O Ethylene oxide

10.57

-0.02

-0.30

0.49

0.77

0.76

0.92

0.92

C2H6O Dimethyl ether

10.04

-0.09

-0.28

0.41

0.65

0.57

1.00

1.00

C2H6O Ethanol

10.60

-0.07

-0.21

0.09

0.30

0.27

0.70

0.70

C3H4O Acrolein

10.11

0.16

0.08

0.41

0.57

0.58

0.53

0.53

C3H6O Acetone

9.72

0.52

0.54

0.85

1.05

0.95

1.03

1.03

C3H6O Propanal

10.00

0.19

0.10

0.44

0.62

0.59

0.82

0.82

C4H4O Furan

8.88

0.67

0.66

0.34

0.50

0.44

0.26

0.26

C4H8O Butanal

9.83

0.35

0.27

0.61

0.80

0.76

0.97

0.97

C4H10O Diethyl ether

9.60

0.13

-0.01

0.61

0.88

0.79

1.31

1.31

C7H6O Benzaldehyde

9.70

0.47

0.36

0.07

0.35

0.30

0.04

0.04

C7H8O Anisole

8.40

0.57

0.43

0.43

0.71

0.61

0.44

0.44

CNHO Hydrogen isocyanate

11.60

-0.41

-0.37

-0.37

-1.01

-0.36

-0.50

-0.50

CO2 Carbon dioxide

13.78

-1.02

-0.79

-0.87

-1.04

-0.57

-0.99

-0.99

CH2O2 Formic acid

11.51

0.02

0.07

0.14

0.05

0.31

0.23

0.23

C2H2O2 trans Glyoxal

10.59

-0.32

-0.50

-0.15

-0.02

0.07

0.16

0.16

C2H4O2 Acetic acid

10.80

0.51

0.62

0.68

0.64

0.83

0.77

0.77

C2H4O2 Methyl formate

11.02

0.11

0.17

0.36

0.33

0.55

0.59

0.59

C2H6O2 Dimethyl peroxide

10.60

-1.24

-1.60

-0.47

0.18

-0.36

-0.03

-0.03

C3O2 Carbon suboxide

10.60

0.08

0.19

-0.21

-0.38

-0.10

-0.53

-0.53

C3H4O2 beta-Propiolactone

10.60

0.44

0.59

0.63

0.69

0.77

0.80

0.80

C3H6O2 Methyl acetate

10.60

0.35

0.47

0.65

0.67

0.81

0.86

0.86

C3H6O2 Propionic acid

10.50

0.68

0.77

0.86

0.85

1.00

1.02

1.02

C5H8O2 Acetylacetone

9.15

1.20

1.26

1.45

1.68

1.54

1.62

1.62

C7H6O2 Benzoic acid

9.80

0.46

0.39

0.06

0.33

0.28

-0.04

-0.04

CNH3O2 Methyl nitrite

11.00

-0.58

-0.85

-0.05

-0.36

0.19

0.41

0.41

CNH3O2 Nitromethane

11.30

-0.06

0.12

0.42

0.88

0.68

0.24

0.24

C3NH7O2 Alanine

8.90

1.07

1.13

1.03

0.98

1.47

1.92

1.92

C6NH5O2 Nitrobenzene

9.90

0.83

0.72

0.42

0.70

0.66

0.41

0.41

O3 Ozone

12.75

-0.11

-1.22

-0.19

-0.06

0.35

-0.04

-0.04

C4H2O3 Maleic anhydride

10.84

0.70

0.84

1.04

0.87

1.18

0.86

0.86

C7H6O3 o-Salicylic acid

9.80

-0.19

-0.21

-0.55

-0.34

-0.33

-0.53

-0.53

C2H2O4 Oxalic acid

11.20

0.05

0.11

0.37

0.40

0.57

0.47

0.47

N2O4 Dinitrogen tetroxide

11.40

-0.19

-0.22

-0.25

0.21

-0.18

0.65

0.65

N2O5 Dinitrogen pentoxide

12.30

0.04

0.30

0.92

0.08

1.32

0.88

0.88

HF Hydrogen fluoride

16.06

-0.26

-0.24

-0.44

0.08

-1.97

-1.24

-1.24

CH3F Fluoromethane

13.31

-0.14

-0.04

-0.79

-0.39

-1.21

-0.26

-0.26

C2HF Fluoroacetylene

11.30

0.34

0.29

0.04

0.26

-0.15

-0.24

-0.24

C2H3F Fluoroethylene

10.58

0.26

0.23

-0.29

0.02

-0.34

-0.41

-0.41

C2H5F Fluoroethane

12.43

-0.32

-0.26

-0.71

-0.36

-0.86

0.18

0.18

C3H7F 2-Fluoropropane

11.08

0.86

0.88

0.65

1.03

0.44

1.26

1.26

C6H5F Fluorobenzene

9.19

0.75

0.59

0.27

0.62

0.36

0.28

0.28

NOF Nitrosyl fluoride

12.94

-1.13

-1.53

-0.44

-1.39

-0.42

-0.01

-0.01

C7H5O2F p-Fluorobenzoic acid

9.90

0.44

0.38

-0.04

0.27

0.05

-0.07

-0.07

NO2F Fluorine nitrite

13.51

-0.77

-0.67

-0.40

-0.14

-0.12

-0.52

-0.52

CH2F2 Difluoromethane

13.17

0.02

0.19

-0.68

-0.31

-1.14

-0.08

-0.08

C2F2 Difluoroacetylene

11.20

0.44

0.34

0.16

0.34

-0.27

-0.03

-0.03

C2H2F2 gem-Difluoroethylene

10.72

0.08

0.07

-0.55

-0.19

-0.73

-0.54

-0.54

C2H4F2 1,1-Difluoroethane

12.80

0.05

0.15

-0.39

0.02

-0.87

-0.07

-0.07

N2F2 trans-Difluorodiazene

13.40

-1.26

-1.87

-1.24

-1.49

-1.15

-0.40

-0.40

OF2 Difluorine oxide

13.26

-1.39

-2.06

-0.15

0.21

-0.36

0.26

0.26

CHF3 Trifluoromethane

14.80

-0.34

-0.27

-0.57

-0.44

-1.48

-0.22

-0.22

C2HF3 Trifluoroethylene

10.54

0.44

0.41

-0.15

0.14

-0.45

-0.08

-0.08

C2H3F3 1,1,1-Trifluoroethane

13.80

0.27

0.32

0.14

0.58

-0.68

0.21

0.21

C7H5F3 Trifluoromethylbenzene

9.68

0.78

0.62

0.41

0.66

0.57

0.39

0.39

NF3 Nitrogen trifluoride

13.73

-0.33

-0.91

-0.16

-1.49

-0.55

0.20

0.20

C2HO2F3 Trifluoroacetic acid

12.00

0.21

0.27

0.55

0.47

0.49

0.73

0.73

CF4 Carbon tetrafluoride

16.23

-0.14

-0.19

0.65

0.56

-0.91

0.58

0.58

C2F4 Tetrafluoroethylene

10.50

0.59

0.51

0.09

0.31

-0.31

0.24

0.24

N2F4 Tetrafluorohydrazine

12.00

0.82

0.08

0.54

-0.03

0.47

1.19

1.19

C6HF5 Pentafluorobenzene

9.75

0.99

0.83

0.53

0.80

0.32

0.65

0.65

C2F6 Hexafluoroethane

14.60

-0.34

-0.24

-0.36

-0.12

-1.36

-0.10

-0.10

C6F6 Hexafluorobenzene

10.90

0.14

-0.02

-0.25

-0.05

-0.53

-0.13

-0.13

C3OF6 Perfluoroacetone

12.10

0.07

-0.04

0.54

0.61

0.24

0.90

0.90

PH3 Phosphine

9.98

1.21

-0.25

0.01

-1.31

0.44

-0.51

1.36

CPH Methinophosphine

10.79

1.81

0.33

-0.10

-0.05

0.43

-0.31

0.44

CPH5 Methylphosphine

9.72

0.55

-0.41

-0.23

-1.06

0.10

-0.59

1.07

C2PH7 Dimethylphosphine

9.10

0.44

-0.16

-0.01

-0.43

0.21

-0.35

1.14

C3PH9 Trimethylphosphine

8.60

0.41

0.06

0.26

0.22

0.33

-0.13

1.27

C3PH9O3 Trimethyl phosphite

9.00

0.34

0.61

0.44

0.55

1.01

-0.26

1.52

PF3 Phosphorus trifluoride

9.71

1.74

1.79

0.66

0.99

0.73

0.97

3.42

POF3 Phosphorus oxyfluoride

12.77

-1.14

0.28

-0.21

-0.72

-0.04

1.99

0.40

H2S Hydrogen sulfide (H2S)

10.43

-1.06

-0.99

-0.63

-0.80

-0.94

-1.30

-0.43

CS Carbon sulfide

11.30

-0.59

-0.70

-0.33

-0.70

-0.88

-0.48

-0.21

CH2S Thioformaldehyde

9.34

-0.57

-0.45

-0.32

-0.28

-0.67

-0.53

0.12

CH4S Thiomethanol

9.44

-0.58

-0.52

-0.15

-0.23

-0.51

-0.50

0.33

C2H2S Thioketene, H2CCS

8.89

-0.11

0.05

-0.22

-0.08

-0.50

-0.61

-0.09

C2H4S Thiirane

8.87

0.06

0.15

0.37

0.36

0.00

0.04

0.79

C2H6S Dimethyl thioether

8.65

-0.23

-0.19

0.21

0.23

-0.17

0.13

0.93

C2H6S Thioethanol

9.21

-0.37

-0.31

0.05

-0.02

-0.30

-0.30

0.52

C3H6S Thietane

8.65

-0.06

0.02

0.27

0.30

-0.06

0.11

0.88

C3H8S 1-Propanthiol

9.19

-0.34

-0.27

0.08

0.00

-0.29

-0.29

0.54

C3H8S Isopropanthiol

9.14

-0.32

-0.24

0.13

0.09

-0.23

-0.26

0.57

C4H4S Thiophene

8.95

0.09

0.10

0.17

0.59

0.27

-0.04

0.55

C4H8S Tetrahydrothiophene

8.60

-0.21

-0.14

0.18

0.19

-0.22

0.08

0.85

C4H10S Butanethiol

9.15

-0.31

-0.24

0.12

0.04

-0.25

-0.25

0.58

C6H6S Thiophenol

8.47

0.21

0.24

0.24

0.31

-0.04

-0.13

0.36

NS Sulfur nitride

8.87

0.09

1.72

0.28

0.69

0.13

-0.09

0.64

CNHS Hydrogen isothiocyanate

9.94

-0.72

-0.62

-0.62

-0.56

-0.47

-0.74

-0.23

C2NH3S Methyl isothiocyanate

9.37

-0.49

-0.37

-0.27

-0.20

-0.22

-0.34

0.09

C2NH3S Methyl thiocyanate

9.96

-0.59

-0.49

-0.34

-0.30

-0.75

-0.66

0.30

CSO Carbon oxysulfide

11.20

-1.01

-0.81

-0.73

-0.49

-0.43

-1.19

-0.69

C2H4SO Thiolacetic acid

9.70

-0.02

0.16

0.43

0.35

0.32

-0.04

0.83

C2H6SO Dimethyl sulfoxide

9.01

-0.39

-0.65

0.08

0.35

0.52

0.14

0.79

SO2 Sulfur dioxide

12.30

-2.22

-2.50

-2.02

-1.75

-1.81

-1.63

-0.44

SO3 Sulfur trioxide

11.00

1.21

1.23

2.91

1.91

3.26

2.84

2.16

SF Sulfur fluoride

10.00

-0.52

-0.22

-0.05

0.20

-0.37

-0.49

0.38

SF2 Sulfur difluoride

10.20

-0.87

-0.68

-0.43

-0.38

-1.21

-0.69

0.54

CSF2 Thiocarbonyl difluoride

10.46

-0.43

-0.33

-0.13

-0.09

-0.46

-0.57

0.15

SOF2 Thionyl fluoride

12.58

-2.14

-2.29

-1.84

-1.55

-1.79

-1.57

-0.13

SO2F2 Sulfuryl fluoride

13.04

-0.26

-0.08

1.08

0.06

1.38

1.40

0.71

SF4 Sulfur tetrafluoride

12.05

-1.71

-1.67

-2.04

-1.95

-1.81

-1.44

0.94

SF6 Sulfur hexafluoride

15.70

0.04

0.12

2.25

0.69

0.46

2.15

0.68

PS Phosphorus sulfide

9.00

-0.77

0.77

-0.09

-0.62

0.14

-0.91

0.04

H2S2 Hydrogen disulfide

10.01

-0.62

-0.47

-0.28

-0.12

-0.41

-0.55

0.22

CS2 Carbon disulfide

10.08

-0.98

-0.72

-0.80

-0.25

-0.70

-1.24

-0.42

C2H6S2 2,3-Dithiabutane

8.71

0.08

0.17

0.71

0.66

0.38

0.43

1.08

C2H6S2 Ethanedithiol-1,2

9.30

-0.27

-0.17

0.14

0.02

-0.29

-0.26

0.54

C2N2S2 S2(CN)2

11.05

-0.78

-0.64

-0.27

-0.48

-0.70

-0.88

0.18

S2F2 FSSF

10.68

-1.03

-0.75

-0.20

-0.19

-0.76

-0.47

0.49

C3H4S3 1,3-Dithiolan-2-thione

8.40

0.34

0.45

0.50

0.85

0.44

0.25

1.05

S8 S8

9.04

-0.15

-0.07

0.91

0.04

0.26

0.45

1.51

HCl Hydrogen chloride

12.75

-1.02

-1.16

-0.72

-1.69

-0.42

-1.41

0.25

CH3Cl Methyl chloride

11.30

-0.35

-0.60

-0.22

-0.82

0.04

-0.38

0.94

C7H5ClO Benzoyl chloride

9.90

0.68

0.54

0.27

0.39

0.34

0.11

0.12

NClO Nitrosyl chloride

10.90

0.12

-0.30

0.49

-0.31

0.65

0.53

1.06

NClO2 Nitryl chloride

11.40

0.47

0.58

1.01

1.02

1.54

0.91

1.61

ClF Chlorine fluoride

12.02

-0.29

-0.52

-0.18

-0.89

0.37

-0.53

1.35

CH2ClF Fluorochloromethane

11.74

-0.43

-0.61

-0.37

-0.89

-0.16

-0.45

0.80

CHClF2 Difluorochloromethane

12.60

-0.76

-0.89

-0.65

-1.24

-0.31

-0.76

0.63

CClF3 Trifluorochloromethane

10.30

2.13

2.03

2.46

1.58

2.94

2.14

3.83

SClO2F SO2ClF

12.61

-0.18

-0.18

0.68

-0.17

0.85

0.98

0.86

CH2Cl2 Dichloromethane

11.30

-0.08

-0.38

0.04

-0.72

0.09

-0.18

1.19

CCl2O Carbonyl chloride

11.84

0.10

-0.09

0.11

-0.61

0.53

-0.02

0.86

CHCl2F Fluorodichloromethane

12.00

-0.27

-0.63

-0.36

-1.01

0.03

-0.36

0.96

CCl2F2 Difluorodichloromethane

12.30

-0.21

-0.56

-0.23

-0.97

0.21

-0.26

1.06

SCl2 Sulfur dichloride

9.70

0.04

-0.11

0.40

-0.10

-0.35

-0.19

1.00

SCl2O Thionyl chloride

11.10

-0.49

-0.70

0.26

-0.45

0.10

-0.24

1.25

SCl2O2 Sulfuryl chloride

12.40

0.05

-0.03

0.81

-0.08

1.04

0.99

1.09

S2Cl2 ClSSCl

9.40

0.52

0.44

1.15

0.56

0.58

0.57

1.66

CCl3 Trichloromethyl

8.28

1.25

0.89

1.27

0.59

1.23

0.86

2.05

CHCl3 Chloroform

11.48

0.14

-0.19

0.07

-0.64

0.29

-0.02

1.43

CCl3F Fluorotrichloromethane

11.90

0.15

-0.29

0.03

-0.74

0.55

0.00

1.39

PCl3 Phosphorus trichloride

10.50

-0.25

0.05

0.06

-0.08

0.13

-0.45

1.67

PCl3O Phosphorus oxychloride

11.85

-1.02

0.33

1.36

0.44

1.27

0.75

0.93

PCl5 Phosphorus pentachloride

10.80

-0.14

0.75

1.67

1.06

1.90

1.25

1.49

C2Cl6 Hexachloroethane

11.20

0.67

0.19

0.35

-0.36

0.98

0.38

1.88

HBr Hydrogen bromide

11.71

-1.06

-0.57

-

0.42

-0.25

-1.13

0.39

CH3Br Bromomethane

10.53

-0.32

0.08

-

0.48

0.27

-0.23

1.03

C2H3Br Bromoethylene

9.90

0.06

0.32

-

0.54

0.25

-0.21

0.35

C2H5Br Bromoethane

10.28

-0.16

0.19

-

0.63

0.41

-0.04

1.20

C3H7Br 1-Bromopropane

10.18

-0.06

0.30

-

0.75

0.51

0.05

1.29

C6H5Br Bromobenzene

9.25

0.35

0.40

-

0.55

0.35

0.04

0.30

C2H3BrO Acetyl bromide

10.55

0.01

0.33

-

0.64

0.63

0.11

0.88

CBrF3 Bromotrifluoromethane

12.10

-0.61

-0.10

-

0.13

0.23

-0.54

1.15

Br2 Bromine

10.70

-0.20

0.01

-

0.54

0.24

-0.37

0.96

CH2Br2 Dibromomethane

10.50

-0.14

0.10

-

0.09

0.46

-0.03

1.20

CBr2F2 Difluorodibromomethane

11.18

-0.18

-0.07

-

-0.01

0.13

-0.08

1.10

C2Br2F4 1,2-Dibromotetrafluoroethane

11.44

-0.15

0.08

-

-0.33

0.05

-0.03

1.33

CHBr3 Bromoform

10.50

0.07

0.25

-

0.34

0.57

0.11

1.36

PBr3 Phosphorus tribromide

10.00

-0.30

-0.20

-

0.85

0.60

0.02

1.44

HI Hydrogen iodide

10.39

-0.84

-0.20

-0.45

-0.42

0.52

-0.83

0.82

CH3I Methyl iodide

9.50

-0.48

0.38

0.00

-0.03

1.01

-0.12

1.35

C2H5I Iodoethane

9.34

-0.37

0.38

0.11

0.10

1.09

0.00

1.48

C3H7I 1-Iodopropane

9.27

-0.30

0.47

0.19

0.18

1.16

0.06

1.53

C3H7I 2-Iodopropane

9.40

-0.48

0.17

0.01

0.03

1.00

-0.10

1.39

C4H9I 1-Butyl iodide

9.20

-0.24

0.54

0.26

0.25

1.23

0.13

1.60

C6H5I Iodobenzene

8.70

0.17

0.71

0.35

0.34

0.95

0.20

0.85

C6H11I Iodocyclohexane

8.91

0.00

0.68

0.50

0.51

1.47

0.37

1.86

C7H7I Benzyl iodide

8.91

0.05

0.40

0.34

0.44

0.60

0.29

0.55

CIF3 Trifluoroiodomethane

10.45

-0.54

0.56

0.23

-0.17

1.52

-0.05

2.03

ICl Iodine chloride

10.10

-0.57

0.16

0.06

-0.36

1.02

-0.40

1.48

IBr Iodine bromide

9.85

-0.42

0.33

-

-0.01

0.99

-0.10

1.43

CH2I2 Diiodomethane

9.46

-0.31

0.29

-0.14

-0.48

1.11

-0.02

1.41

C2I2 Diiodoacetylene

9.03

-0.23

0.83

0.09

-0.39

1.47

-0.05

1.54