Errors in Calculated Heats of Formation  for Species containing H C N O (kcal/mol)

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

CNHO Hydrogen isocyanate

-24.30

0.89

3.29

CNH3O Formamide

-44.50

0.40

3.86

C2NH5O Acetaldoxime

-5.39

-6.53

-1.97

C2NH5O Acetamide

-56.96

0.40

1.85

C3NH3O Isoxazole

19.60

3.10

3.73

C3NH3O Oxalone

-3.71

4.09

2.06

C3NH5O Acrylamine

-31.12

0.89

3.02

C3NH5O Methoxyacetonitrile

-8.50

-1.30

-0.25

C3NH7O Dimethylformamide

-45.80

1.97

4.80

C3NH7O N-Methyl acetamide

-59.27

3.87

4.76

C3NH7O Propanamide

-61.89

1.44

3.76

C3NH9O Dimethylaminomethanol

-48.60

-3.44

-2.16

C4NH5O 3-Methyl isoxazole

8.52

4.71

4.55

C4NH5O 5-Methyl isoxazole

8.14

3.22

4.34

C4NH7O 2-Pyrrolidinone

-47.17

-2.56

-4.01

C4NH7O 4,5-Dihydro-2-methyl oxazole

-31.18

-0.99

-1.60

C4NH7O Methacrylamide

-37.69

-1.78

0.00

C4NH9O 2-Methyl propanamide

-67.50

1.56

3.99

C4NH9O Butanamide

-66.70

0.81

3.02

C4NH9O Isobutylamide

-67.50

1.57

4.00

C4NH11O N,N-Diethyl-hydroxylamine

-29.10

-6.02

-3.31

C5NH5O 2-Pyridinol

-19.00

1.88

4.17

C5NH5O 3-Pyridinol

-10.40

-0.43

1.85

C5NH5O 4-Pyridinol

-7.20

-6.81

-5.00

C5NH5O Pyridine 1 oxide

21.00

2.96

3.10

C5NH7O 3,5-Dimethyl isoxazole

-4.30

6.22

6.51

C5NH9O 1-Methyl-2-pyrrolidinone

-50.39

0.39

-0.91

C5NH9O 2-Ethyl-4,5-dihydro-oxazole

-35.59

-0.90

-1.17

C5NH9O N,N-Dimethylamino-2-propen-3-al

-24.85

3.61

6.10

C5NH11O 1-(Dimethylamino)-2-propanone

-43.04

-4.15

-3.12

C5NH11O 2,2-Dimethyl-propanamide

-74.83

3.35

5.31

C5NH11O N,N-Dimethyl propanamide

-59.79

0.65

3.33

C6NH7O 2-Hydroxy-6-methylpyridine

-28.75

1.33

2.53

C6NH7O 3-Hydroxy-2-methylpyridine

-20.20

0.20

2.48

C6NH7O 3-Hydroxy-6-methylpyridine

-16.70

-3.27

-1.68

C6NH7O 4-Hydroxy-2-methylpyridine

-17.10

-7.21

-6.54

C6NH7O 6-Methyl-2(1H)-pyridinone

-28.75

-2.87

-5.40

C6NH7O m-Amino phenol

-23.60

-1.83

-2.19

C6NH7O o-Amino phenol

-24.95

-0.58

4.33

C6NH7O p-Amino phenol

-21.60

0.04

0.17

C6NH9O Trimethyl isoxazole

-4.80

-1.75

-0.60

C6NH11O Caprolactam

-57.27

-1.00

-2.88

C6NH11O Cyclohexanone oxime

-17.90

-8.65

-7.06

C6NH13O N,N-Diethyl acetamide

-68.64

0.19

0.67

C6NH13O N,N-Dimethylbutyramine

-64.74

0.14

2.71

C7NH5O Benzoxazole

10.79

7.20

5.72

C7NH5O Isocyanatobenzene

-3.48

8.47

8.55

C7NH7O Benzamide

-24.12

4.50

6.28

C7NH11O N,N-Dimethylamino-2,4-pentadiene-5-al

-6.95

-0.62

2.54

C7NH13O 2-Methoxy-3,3-dimethylbutanenitrile

-39.40

2.40

3.13

C7NH15O N,N-Diethylaminoacetone

-55.76

-1.38

0.65

C7NH15O N,N-Dimethyl-tert-butylcarboxamide

-68.38

1.22

2.50

C8NH5O alpha-oxo Benzeneacetonitrile

28.10

0.92

3.70

C8NH9O 1,3-dimethyl-2-nitroso-benzene

33.40

-11.33

-6.96

C8NH9O N-methyl-N-phenyl formamide

-18.07

3.16

5.10

C8NH17O Octanone-1-oxime

-35.70

-6.19

-1.17

C8NH17O Octanone-2-oxime

-43.20

-2.76

0.97

C8NH17O Octanone-3-oxime

-41.30

-5.23

-0.59

C8NH17O Octanone-4-oxime

-43.30

-0.33

3.47

C9NH7O 2(1H)-Quinolinone

-6.09

-1.03

-3.35

C9NH7O 3-Phenyl isoxazole

33.30

14.29

14.13

C9NH7O 4-Quinolinol

4.97

-1.06

-0.05

C9NH7O 5-Phenyl isoxazole

38.30

6.90

8.62

C9NH7O 8-Quinolinol

1.60

-2.52

2.87

C9NH7O a-Cyanoacetophenone

16.80

0.33

3.63

C9NH11O 2,4,6-Trimethylnitrosobenzene

25.67

-14.17

-10.81

C9NH11O N,N-Dimethyl benzamide

-20.60

1.23

3.40

C9NH13O N,N-Dimethyamino-2,4,6-heptatriene-7-al

5.17

0.60

3.76

C9NH17O 2,2,6,6-Tetramethyl-4-piperidinone

-65.40

-3.22

-10.03

C10NH9O 2-Methyl-4-hydroxyquinoline

-5.60

-0.65

-0.84

C10NH9O 2-Methyl-8-quinolinol

-9.42

-1.62

3.20

C10NH9O 3-Methyl-5-phenyl isoxazole

24.50

11.32

12.13

C10NH9O 4-Methyl-2-hydroxyquinoline

-14.60

5.19

5.81

C10NH9O 5-Methyl-3-phenyl isoxazole

23.60

12.72

12.97

C10NH9O beta-Cyanopropiophenone

7.20

1.10

4.36

C10NH11O 2,4,6-Trimethylbenzonitrile, N-oxide

32.70

-12.13

-14.18

C10NH13O 2-(Dimethylamino)-acetophenone

-11.10

0.76

3.21

C10NH13O N,N,4-Trimethyl benzamide

-26.90

-2.39

-0.60

C11NH13O (E)-3-(Methylamino)-1-phenyl-but-2-enone

-12.80

1.92

2.10

C11NH15O 1-Propanone, 2-(dimethylamino)-1-phenyl-

-16.70

-1.55

0.70

C11NH15O 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N

7.40

1.66

1.26

C11NH17O 1-Adamantanecarboxamide

-76.20

4.65

0.60

C11NH23O N,N-Dimethylnonamide

-89.40

-0.50

2.35

C12NH9O Phenoxazine

22.50

-1.26

-1.68

C12NH17O 2-(Diethylamino)-1-phenylethanone

-23.00

0.94

3.85

C13NH9O 9,10-Dihydro-9-oxoacridine

8.30

4.62

2.15

C13NH11O Benzenamine, N-(phenylmethylene)-, N-oxide

62.90

-1.78

0.50

C13NH19O 1-Propanone, 2-(diethylamino)-1-phenyl-

-29.70

1.19

4.26

C13NH21O N,N-Dimethyl-1-adamantylcarboxamide

-68.40

-1.13

-5.11

C14NH21O 4-Isopropylbenzylidene t-butylamine N-oxide

-12.20

1.71

1.79

CN2H4O Urea

-58.70

7.59

10.47

C2N2H6O N-Methyl urea

-56.33

4.91

7.57

C4N2H6O Dimethyl furazan

25.60

3.09

8.59

C4N2H10O Isopropylurea

-69.26

3.21

4.07

C5N2H8O 5-Amino-3,4-dimethylisoxazole

1.24

2.80

3.18

C5N2H12O (1-Methylpropyl) urea

-73.38

2.78

4.15

C5N2H12O N,N-diethylurea

-65.08

0.76

2.01

C5N2H12O Tetramethylurea

-49.13

-0.13

4.35

C4N3H5O 4-Amino-2(1H)-pyrimidinone

-14.20

3.75

7.79

CNH3O2 Methyl nitrite

-15.80

-3.39

-0.71

CNH3O2 Nitromethane

-17.90

0.71

1.59

C2NH5O2 Ethyl nitrite

-25.90

-1.25

1.32

C2NH5O2 Glycine

-93.70

0.46

0.48

C2NH5O2 Methyl carbamate

-101.60

9.33

9.39

C2NH5O2 Nitroethane

-23.50

0.86

2.09

C3NH7O2 Alanine

-99.12

0.07

-0.24

C3NH7O2 beta-Alanine

-101.00

3.36

3.58

C3NH7O2 Isopropylnitrite

-31.90

-3.28

-0.88

C3NH7O2 N-Methylglycine

-87.77

-8.23

-2.91

C3NH7O2 Propyl nitrite

-28.40

-3.19

-0.26

C3NH7O2 Urethane

-106.70

6.60

7.05

C4NH5O2 Methyl cyanoacetate

-58.15

-0.72

-0.09

C4NH5O2 Succinimide

-89.75

-1.34

-2.05

C4NH9O2 2-Nitrobutane

-39.10

4.77

5.16

C4NH9O2 2-Nitroisobutane

-42.20

6.52

6.15

C4NH9O2 4-Aminobutanoic acid

-105.00

2.65

2.87

C4NH9O2 Isobutyl nitrite

-36.10

-1.53

0.84

C4NH9O2 n-Butyl nitrite

-34.80

-2.30

0.43

C4NH9O2 Sec-butyl nitrite

-36.50

-3.38

-0.67

C4NH9O2 t-Butyl nitrite

-41.00

-2.03

-0.79

C4NH11O2 Diethanolamine

-94.91

1.33

-0.67

C5NH5O2 N-Methylmaleimide

-61.19

10.40

9.42

C5NH7O2 Glutarimide

-94.07

-5.63

-6.84

C5NH7O2 N-Methylsuccinimide

-93.10

1.67

1.33

C5NH9O2 Proline

-87.52

-4.65

-8.24

C5NH11O2 5-Aminovaleric acid

-109.98

2.03

2.40

C5NH11O2 N,N-Dimethylglycine methyl ester

-88.53

1.28

-0.02

C5NH11O2 tert-Pentyl nitrite

-45.80

-1.20

0.60

C5NH11O2 Valine

-108.20

-7.80

-0.61

C5NH13O2 1,1-Dimethoxy-trimethylamine

-85.00

-3.05

-4.51

C6NH5O2 Niacin

-52.94

-3.65

-1.32

C6NH5O2 Nitrobenzene

15.40

2.78

3.11

C6NH9O2 Ethyl 2-cyanopropionate

-74.60

1.40

2.52

C6NH13O2 Ethyl N,N-dimethylglycinate

-97.30

1.82

0.59

C6NH13O2 Hexanoic acid, 6-amino-

-115.30

0.40

0.43

C6NH13O2 Isoleucine

-110.00

-10.07

-2.71

C6NH13O2 Leucine

-113.10

-0.76

-1.12

C6NH13O2 Methyl N,N-dimethylalaninate

-94.30

0.09

-1.44

C6NH15O2 N,N-Dimethylacetamide dimethyl acetal

-92.50

-3.79

-5.59

C7NH7O2 m-Aminobenzoic acid

-69.15

2.27

3.33

C7NH7O2 o-Aminobenzoic acid

-70.80

-8.56

0.19

C7NH7O2 p-Aminobenzoic acid

-70.24

-0.23

0.02

C7NH7O2 p-Nitrotoluene

7.38

0.17

-0.19

C7NH7O2 Phenylnitromethane

7.34

7.07

6.60

C7NH15O2 Methyl N,N-,a,a-tetramethylglycinate

-108.10

10.25

8.87

C8NH9O2 2,6-Dimethylnitrobenzene

2.10

-1.62

-3.07

C8NH9O2 2-Amino-2-phenylacetic acid

-67.00

-2.30

1.58

C8NH9O2 2-Nitro-m-xylene

2.10

-2.30

-3.55

C8NH9O2 N-Phenylglycine

-64.20

-5.87

-1.85

C8NH17O2 8-Aminocaprylic acid

-125.00

1.78

2.36

C9NH7O2 2-Methyl-1H-isoindole-1,3(2H)-dione

-55.90

12.33

10.97

C9NH11O2 Nitromesitylene

-6.41

-4.44

-6.55

C9NH11O2 Phenylalanine

-69.30

-3.51

-3.11

C9NH16O2 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy

-51.50

-15.21

-21.50

C9NH17O2 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone

-71.20

-10.34

-13.99

C9NH18O2 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy

-69.60

-8.71

-15.44

C9NH19O2 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol

-82.50

-9.67

-13.81

C10NH7O2 1-Nitroso-2-naphthalenol

8.60

-6.66

4.51

C10NH7O2 1-Nitroso-4-naphthalenol

17.80

-5.19

-0.35

C10NH7O2 2-Nitroso-1-naphthalenol

8.90

-7.55

4.06

C10NH13O2 N,N-Dimethyl 4-methoxybenzamide

-53.70

-6.25

-5.23

C10NH15O2 1-Nitroadamantane

-45.70

9.03

3.28

C10NH15O2 2-Nitroadamantane

-43.00

7.84

2.30

C13NH11O2 Phenol, 2-[(phenylimino)methyl]-, N-oxide

12.90

-8.73

2.49

C14NH13O2 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N

26.20

-4.45

-4.45

C15NH17O2 N-(3-Phenoxy-2-hydroxypropyl)aniline

-44.10

5.51

4.95

C2N2H4O2 Oxalamide

-92.52

-2.28

10.06

C2N2H6O2 N-Nitrodimethylamine

-3.20

-2.63

-4.58

C3N2H6O2 Acetyl-urea

-105.60

4.62

6.76

C3N2H6O2 Propanediamide

-99.52

-7.23

2.62

C4N2H4O2 Pyrazine-1,4-dioxide

36.30

-3.56

-3.29

C4N2H4O2 Uracil

-72.43

-1.75

-3.16

C5N2H6O2 Thymine

-78.56

-3.95

-4.37

C6N2H6O2 m-Nitroaniline

14.90

1.71

1.55

C6N2H6O2 p-Nitroaniline

13.20

-0.25

-1.13

C6N2H14O2 Lysine

-102.50

-4.70

-6.27

C8N2H10O2 N,N-Dimethyl-m-nitroaniline

17.40

0.50

0.75

C8N2H10O2 N,N-Dimethyl-p-nitroaniline

16.10

-1.17

-1.98

C11N2H12O2 Tryptophan

-51.60

-0.63

-3.58

C2N3H5O2 Imidodicarbonic diamide

-104.40

-2.32

9.22

C6N3H9O2 Histidine

-63.50

3.98

1.73

C6N4H14O2 Argenine

-84.30

0.23

2.98

CNH3O3 Methyl nitrate

-29.11

-2.33

-7.74

C2NH3O3 Oxamic acid

-132.00

1.37

11.38

C2NH5O3 Ethyl nitrate

-36.83

-1.97

-7.03

C3NH7O3 Serine

-133.50

-9.55

-3.82

C4NH3O3 2-Nitrofuran

-6.90

3.51

2.57

C4NH9O3 Threonine

-140.50

-12.10

-2.17

C6NH5O3 m-Nitrophenol

-25.22

0.00

0.97

C6NH5O3 o-Nitrophenol

-30.78

-8.59

-0.37

C6NH5O3 p-Nitrophenol

-27.41

-0.69

-0.77

C9NH11O3 Tyrosine

-111.60

-6.82

-5.36

C4N2H4O3 Barbituric acid

-121.80

-9.45

-10.40

C4N2H8O3 Asparagine

-137.80

-10.88

-3.33

C4N2H8O3 GLY-GLY

-136.40

-5.81

2.14

C5N2H10O3 Glutamine

-142.40

-10.93

-2.76

C6N2H12O3 ALA-ALA

-152.40

1.52

4.00

C9N2H6O3 8-Hydroxy-5-nitroquinoline

-0.41

-5.08

-0.52

C10N2H16O3 PRO-PRO

-131.40

-10.36

-9.51

C10N2H20O3 VAL-VAL

-160.60

-14.20

-8.52

C12N2H24O3 ILE-ILE

-176.50

-2.41

-1.65

C12N2H24O3 LEU-LEU

-177.10

-6.11

-3.00

C3N3H3O3 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

-134.81

3.30

3.88

C6N3H9O3 1,3,5-Trimethyl-s-triazine-2,4,6-trione

-141.10

8.42

12.01

C6N3H9O3 2,4,6-Trimethoxy-s-triazine

-70.10

-3.17

1.11

C4NH7O4 Aspartic acid

-185.90

-6.68

-0.40

C5NH9O4 Glutamic acid

-189.70

-2.51

-2.90

C6NH5O4 4-Nitrocatechol

-69.31

-6.40

1.61

C7NH5O4 p-Nitrobenzoic acid

-68.70

0.09

1.83

CN2H2O4 Dinitromethane

-13.30

5.08

5.96

C6N2H4O4 m-Dinitrobenzene

11.30

5.95

5.99

C6N2H4O4 o-Dinitrobenzene

20.20

-2.95

-2.91

C6N2H4O4 p-Dinitrobenzene

13.30

4.01

4.83

C7N2H6O4 2,4-Dinitrotoluene

7.93

0.84

-1.29

C7N2H6O4 Dinitrophenylmethane

8.30

11.61

12.76

C22N2H20O4 N,N'-Bis(m-methoxyphenyl) terephthalamide

-81.30

-5.67

-9.30

C22N2H20O4 N,N'-Bis(o-methoxyphenyl) terephthalamide

-74.20

-24.88

-9.17

C22N2H20O4 N,N'-Bis(p-methoxyphenyl) terephthalamide

-76.60

-6.23

-8.25

CN3H3O4 Methyldinitramine

10.30

1.17

-3.53

C6N2H12O5 SER-SER

-211.60

-28.15

-15.44

C8N2H16O5 THR-THR

-230.20

-27.77

-12.41

CN3HO6 Trinitromethane

-3.20

11.02

12.52

C2N3H3O6 1,1,1-Trinitroethane

-12.40

11.59

14.23

C7N3H5O6 2,4,6-Trinitrotoluene

12.90

-2.13

-3.87

C9NH9O7 2-(Diacetoxymethyl)-5-nitrofuran

-184.40

0.78

2.31

C8N2H11O7 ASP-ASP

-269.00

-24.90

-8.12

C7N3H5O7 2,4,6-Trinitroanisole

-5.80

-10.06

-12.48

C8N3H7O7 2,4,6-Trinitrophenetole

-20.10

-4.62

-6.88

C3N3H5O9 Glycerol trinitrate

-64.70

-17.71

-34.70

C5N4H8O12 Pentaerythritol tetranitrate

-92.50

-17.07

-39.14

C4N7H5O12 Bis(2,2,2-trinitroethyl)-amine

11.30

-1.61

18.39