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

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

CNH Hydrogen cyanide

32.30

-2.45

0.94

CNH4 CH2-NH2, cation

178.00

3.13

4.95

CNH4 CH3-NH.

37.00

-1.83

0.50

CNH4 CH3NH, anion

30.50

0.83

7.38

CNH5 Methylamine

-5.50

2.07

3.10

C2NH3 Acetonitrile

17.70

0.51

2.81

C2NH3 Methyl isocyanide

39.08

-0.17

6.39

C2NH5 Ethyleneimine (Azirane)

30.20

2.09

-0.64

C2NH6 Dimethyl nitrogen, anion

24.70

-0.55

6.16

C2NH7 Dimethylamine

-4.43

0.19

1.35

C2NH7 Ethylamine

-11.40

0.06

0.23

C3NH3 Acrylonitrile

44.10

-0.35

1.89

C3NH5 Ethyl cyanide

12.10

1.52

3.92

C3NH7 Cyclopropylamine

18.42

-0.34

-3.99

C3NH9 Isopropylamine

-20.00

2.41

1.69

C3NH9 n-Propylamine

-16.80

0.58

1.08

C3NH9 Trimethylamine

-5.67

-0.52

1.23

C4NH5 (E)-2-Butenenitrile

33.63

-0.54

1.52

C4NH5 (Z)-2-Butenenitrile

32.03

1.18

3.23

C4NH5 3-Butenenitrile

37.70

-0.03

1.66

C4NH5 Pyrrole

25.90

0.56

-0.15

C4NH7 Butanenitrile

7.45

0.99

3.31

C4NH7 Isobutane nitrile

5.60

2.37

4.40

C4NH9 Pyrrolidine

-0.80

-4.76

-7.13

C4NH11 2-Butylamine

-25.40

3.57

3.17

C4NH11 2-Methyl-1-propylamine

-23.57

4.32

4.59

C4NH11 N-Butylamine

-22.70

3.56

4.34

C4NH11 t-Butylamine

-28.90

4.70

2.80

C5NH5 Pyridine

34.60

-2.86

-0.67

C5NH7 N-Methyl pyrrole

24.60

1.14

0.37

C5NH9 1,2,3,6-Tetrahydropyridine

7.10

3.68

0.75

C5NH9 2-Cyanobutane

0.58

2.80

5.09

C5NH9 Butyl cyanide

2.65

0.86

3.18

C5NH9 t-Butylnitrile

-0.79

2.26

3.58

C5NH11 Cyclopentylamine

-13.11

0.30

-1.76

C5NH11 Piperidine

-11.30

-2.54

-4.84

C5NH13 N-Methyl-n-butylamine

-25.90

5.79

6.92

C6NH7 1-Cyclopentenecarbonitrile

37.38

-3.02

-2.78

C6NH7 2-Cyclopentenecarbonitrile

33.90

3.44

3.28

C6NH7 2-Methyl pyridine

23.65

-1.93

-0.49

C6NH7 3-Methyl pyridine

24.76

-2.69

-0.37

C6NH7 4-Methyl pyridine

24.80

-3.51

-1.78

C6NH7 Aniline

20.80

0.60

1.34

C6NH9 2,5-Dimethyl-1H-pyrrole

9.50

-1.96

-4.02

C6NH9 Cyclopentanecarbonitrile

11.70

-1.01

-1.06

C6NH13 2-Methylpiperidine

-20.19

4.13

1.77

C6NH13 Cyclohexamethylenimine

-10.80

-4.51

-7.29

C6NH13 Cyclohexanamine

-25.07

4.63

2.74

C6NH15 Di-n-propylamine

-27.84

1.72

2.80

C6NH15 Diiospropylamine

-32.58

1.97

0.21

C6NH15 Triethylamine

-22.06

1.00

-0.95

C7NH5 Phenyl cyanide

51.50

2.03

3.77

C7NH9 1-Cyclohexenecarbonitrile

24.27

0.84

0.85

C7NH9 2,6-Dimethylpyridine

13.42

-1.76

-1.14

C7NH9 2-Cyclohexenecarbonitrile

26.22

2.27

1.99

C7NH9 Benzylamine

20.98

0.12

-0.12

C7NH9 m-Toluidine

14.60

-3.29

-3.26

C7NH9 N-Methylaniline

20.10

1.93

2.33

C7NH9 o-Toluidine

12.70

0.46

0.85

C7NH9 p-Toluidine

9.99

2.33

2.48

C7NH11 Cyclohexanecarbonitrile

-0.85

3.84

3.89

C7NH13 Hexahydro-1H-pyrrolizine

-0.93

-7.78

-13.03

C7NH13 n-Heptanenitrile

-7.40

0.71

3.26

C7NH17 Isopropylbutylamine

-39.44

5.67

5.60

C8NH11 1-Norbornylcyanide

17.98

2.58

1.12

C8NH11 1-Norbornylisocyanide

39.60

-3.35

-1.76

C8NH11 5-Ethyl-2-methyl-pyridine

8.34

0.15

2.20

C8NH11 N,N-Dimethyl aniline

24.02

-0.81

0.03

C8NH11 N-Ethyl aniline

13.40

0.92

0.79

C8NH15 3-Azabicyclo[3.2.2]nonane

-10.44

-2.09

-7.39

C8NH15 n-Heptyl cyanide

-12.10

0.29

2.96

C8NH17 N-(2-Methylpropylidene)-butylamine

-21.80

0.73

4.72

C8NH19 2-Methyl-N-(2-methylpropyl)-1-propanamine

-43.21

6.11

6.67

C8NH19 Di-sec-butylamine

-43.88

3.69

2.79

C8NH19 Dibutylamine

-40.89

4.83

6.01

C8NH19 N-(2-Methylpropyl)-1-butanamine

-41.80

5.42

6.30

C8NH19 n-Octylamine

-41.46

1.92

3.08

C9NH7 Isoquinoline

48.90

-0.31

1.16

C9NH7 Quinoline

47.92

1.77

2.78

C9NH9 2,6-Dimethylbenzonitrile

34.94

-1.63

-0.13

C9NH11 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri

36.20

-1.90

-3.43

C9NH11 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri

36.60

-2.49

-4.01

C9NH11 1,2,3,4-Tetrahydroquinoline

19.60

-2.80

-4.87

C9NH11 5,6,7,8-Tetrahydroquinoline

16.96

-4.14

-3.89

C9NH13 N,N-Dimethyl m-toluidine

17.40

-4.10

-3.85

C9NH13 N,N-Dimethyl p-toluidine

16.50

-2.16

-1.39

C9NH13 N-Ethyl m-toluidine

7.29

-2.99

-3.65

C9NH17 cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine

-15.90

-5.00

-10.92

C9NH17 Decahydro trans-quinoline

-26.99

-0.37

-4.47

C9NH19 2,2,6,6-Tetramethyl piperidine

-38.22

1.78

-3.89

C10NH9 2-Methyl-quinoline

38.03

1.64

1.79

C10NH9 4-Methyl-quinoline

38.74

1.03

2.01

C10NH9 6-Methyl-quinoline

38.48

1.48

2.13

C10NH9 8-Methyl-quinoline

40.08

0.40

1.53

C10NH11 2,4,6-Trimethyl-benzonitrile

25.43

-2.47

-1.70

C10NH11 2,4,6-Trimethylphenyl isocyanide

56.60

-15.26

-10.44

C10NH15 N,N-Diethyl aniline

14.80

-5.47

-5.43

C10NH19 n-Nonyl cyanide

-21.90

-0.10

2.77

C11NH11 2,6-Dimethyl quinoline

28.90

1.12

1.05

C11NH11 2,7-Dimethyl quinoline

29.11

0.68

0.35

C11NH15 1-Adamantyl cyanide

-1.80

2.60

-1.96

C11NH15 1-Adamantyl isocyanide

17.48

-0.82

-2.71

C11NH17 2-Methyl-6-t-butylaniline

-10.70

4.32

4.19

C11NH21 n-Undecanenitrile

-27.10

0.00

2.97

C12NH9 Carbazole

50.10

5.97

3.23

C12NH11 2-Biphenylamine

44.08

-0.43

0.54

C12NH11 Biphenylamine

48.20

2.12

1.44

C12NH23 2-n-Butyl-2-methylhexanenitrile

-31.84

0.34

3.63

C13NH9 6,7-Benzoquinoline

58.20

5.96

6.61

C13NH9 a-Benzoquinoline

59.85

4.11

4.52

C13NH9 Acridine

65.46

6.24

5.45

C13NH9 Benzo[f]quinoline

55.90

8.66

8.80

C13NH9 Phenanthridine

57.48

6.68

7.33

C13NH11 N-Methylcarbazole

47.60

8.13

6.25

C13NH15 1,2,3,4-Tetrahydro-N-methylcarbazole

22.30

3.47

0.20

C14NH13 9-Ethyl-9H-carbazole

40.56

7.32

5.37

C14NH27 Tetradecanenitrile

-41.78

-0.63

2.64

C16NH35 Dioctylamine

-76.53

-0.35

1.61

C18NH15 Triphenylamine

78.10

1.30

1.88

C24NH51 Trioctylamine

-114.00

0.26

4.36

CN2H2 Diazomethane

71.00

-15.03

-12.98

CN2H2 N=N-CH2-

79.00

14.87

17.14

CN2H6 Methylhydrazine

22.60

-8.16

-8.53

C2N2H8 1,1-Dimethylhydrazine

20.00

-7.18

-7.50

C2N2H8 1,2-Dimethylhydrazine

22.00

-8.47

-8.82

C2N2H8 Ethylenediamine

-4.10

1.05

-0.49

C3N2H4 1H-Pyrazole

42.90

1.89

-0.07

C3N2H4 Imidazole

31.76

1.46

2.27

C3N2H10 1,2-Propanediamine

-12.81

1.44

-0.33

C4N2H2 Fumaronitrile

81.30

-3.72

-1.55

C4N2H4 1,3-Diazine

47.00

-6.80

-1.88

C4N2H4 Pyrazine

46.90

-2.55

0.65

C4N2H4 Pyridazine

66.50

-13.35

-11.32

C4N2H4 Succinonitrile

50.11

-1.37

0.77

C4N2H6 2-Methyl-1H-imidazole

21.50

2.26

1.95

C4N2H8 (Dimethylamino) acetonitrile

27.34

0.88

2.29

C4N2H8 1,4,5,6-Tetrahydropyrimidine

13.20

-0.82

0.11

C4N2H10 Piperazine

6.00

-0.79

-4.63

C5N2H6 2-Aminopyridine

28.23

-0.05

2.34

C5N2H6 3-Aminopyridine

34.46

-3.04

-1.79

C5N2H6 4-Aminopyridine

31.05

-3.20

-1.61

C5N2H6 Dimethyl propanedinitrile

47.12

-1.95

-0.35

C5N2H8 2-Ethyl-1H-imidazole

16.30

2.51

2.63

C5N2H10 Diethylcyanamide

15.20

3.86

5.76

C5N2H12 Butylmethyldiazene

18.86

-5.19

-1.43

C5N2H14 N,N-Dimethyl-1,3-propanediamine

-8.29

1.70

2.02

C6N2H4 2-Cyanopyridine

67.09

0.38

2.14

C6N2H4 3-Cyanopyridine

66.42

-2.48

0.24

C6N2H4 4-Cyanopyridine

67.76

-2.86

-0.54

C6N2H8 2,3-Dimethyl pyrazine

30.11

-4.24

-1.63

C6N2H8 Hexanedinitrile

35.70

0.36

3.24

C6N2H8 Phenylhydrazine

48.49

-4.84

-6.64

C6N2H12 3(Dimethylamino) propanenitrile

21.60

-5.65

-3.81

C6N2H12 Tetramethyldiazetine

35.90

9.18

3.62

C6N2H12 Triethylenediamine

11.50

-0.66

-6.38

C6N2H14 1,2-Diisopropyldiazene

8.60

-1.87

-0.55

C6N2H14 Dipropyldiazene

12.40

-4.16

-0.57

C7N2H6 1H-Benzimidazole

43.43

8.07

7.68

C7N2H6 1H-Indazole

58.08

4.99

2.00

C7N2H10 1-Methyl-1-phenylhydrazine

50.38

-4.56

-6.67

C7N2H10 t-Butylmalononitrile

30.29

3.39

4.86

C7N2H10 Trimethyl pyrazine

17.80

-3.01

-0.38

C7N2H12 1-Piperidineacetonitrile

19.80

3.11

1.75

C7N2H14 3,3,5,5-Tetramethyl-1-pyrazoline

9.40

-4.14

-6.73

C8N2H4 m-Dicyanobenzene

86.69

-0.46

1.81

C8N2H4 o-Dicyanobenzene

87.83

-0.01

2.29

C8N2H4 p-Dicyanobenzene

85.64

0.39

2.73

C8N2H6 Phthalazine

78.85

-9.44

-7.71

C8N2H6 Quinazoline

58.10

-0.09

3.74

C8N2H6 Quinoxaline

57.43

5.65

7.36

C8N2H12 n-Pentylmalonodinitrile

32.45

-1.09

1.52

C8N2H12 Tetramethylbutanedinitrile

24.05

1.35

3.52

C8N2H12 Tetramethylpyrazine

13.10

-6.39

-3.90

C8N2H14 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene

22.08

-7.34

-11.05

C8N2H16 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin

10.00

-12.08

-13.82

C8N2H18 Di-n-butyldiazene

2.19

-3.78

-0.15

C8N2H18 Di-tert-butyldiazene

-8.70

2.64

2.35

C8N2H20 1,2-Dibutylhydrazine

-14.20

-4.62

-5.97

C9N2H8 3-Quinolinamine

49.81

-0.44

-0.50

C9N2H8 5-Quinolinamine

50.33

-1.52

-1.01

C9N2H8 6-Quinolinamine

49.26

-1.13

-1.31

C9N2H8 8-Quinolinamine

44.84

-1.75

3.18

C9N2H18 2-(Diethylamino)-pentanenitrile

-1.10

1.65

3.37

C10N2H8 2,2-Bipyridyl

69.10

-2.65

-0.93

C10N2H8 2,4-Bipyridyl

67.93

-1.33

0.82

C10N2H8 4,4'-Bipyridine

70.05

-6.05

-2.95

C10N2H10 2,3-Dimethyl quinoxaline

41.32

2.62

3.87

C10N2H12 alpha N,N-dimethylamino phenylacetonitrile

52.66

-5.76

-4.29

C10N2H16 Ethyl(1,1-dimethylpropyl)malonodinitrile

14.64

5.79

8.95

C10N2H16 Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile

15.31

2.90

6.45

C10N2H16 Methyl(1,1,2-trimethylpropyl)malonodinitrile

18.96

3.52

6.12

C12N2H8 Phenazine

80.90

5.32

4.74

C12N2H8 Phenazone

89.90

-3.66

-3.85

C12N2H10 cis-Azobenzene

107.70

-17.67

-15.75

C12N2H10 Diphenyl diazene

96.90

-1.56

-0.99

C12N2H12 4,4'-Dimethyl-2,2'-bipyridine

50.02

-4.19

-3.35

C12N2H20 1,(1-Piperidinyl) cyclohexanecarbonitrile

0.84

4.06

0.10

C13N2H16 a-Phenyl-1-piperidineacetonitrile

45.43

3.13

1.73

C18N2H12 2,2'-Biquinoline

101.80

0.78

0.38

C20N2H36 Tetraisobutylsuccinonitrile

-26.70

-6.48

-0.38

C3N3H3 1,3,5-Triazine

53.98

-4.53

5.10

C5N3H Ethylenetricarbonitrile

124.40

-7.62

-5.06

C5N3H3 1,1,1-Ethanetricarbonitrile

100.97

-6.19

-4.71

C9N3H3 1,3,5-Tricyanobenzene

121.80

-0.99

1.79

C11N3H7 1,1,1-Tricyano-2-phenyl ethane

129.24

-4.59

-2.94

C15N3H11 2,2',6',2'-Terpyridine

94.30

6.50

8.34

CN4H2 1-H Tetrazole

76.60

-1.55

3.78

CN4H2 2-H-Tetrazole

79.95

-3.60

-0.04

C6N4H12 1,3,5,7-Tetraazaadamantane

47.60

-16.19

-19.63

C3N6H6 Melamine

12.40

20.07

30.09