Errors in I.P. (eV)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

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

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

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

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

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