Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H7NO | dimethylformamide | 117.0 | 112.8 | 4.2 |
C3H7NO | dimethylformamide | 110.1 | 108.1 | 2.0 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 113.2 | -0.5 |
CH2NOH | formaldoxime | 121.8 | 122.6 | -0.9 |
CH2NOH | formaldoxime | 115.6 | 115.6 | -0.0 |
N(CH3)3 | Trimethylamine | 111.7 | 112.5 | -0.8 |
N(CH3)3 | Trimethylamine | 110.1 | 109.0 | 1.1 |
CH3NO2 | Methane, nitro- | 107.2 | 107.5 | -0.3 |
C4H5N | Pyrrole | 121.5 | 121.4 | 0.1 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.1 | 0.6 |
CH3NHCH3 | Dimethylamine | 108.2 | 108.5 | -0.3 |
CH3NHCH3 | Dimethylamine | 113.8 | 113.6 | 0.2 |
C2H5N | Aziridine | 118.3 | 118.0 | 0.3 |
C2H5N | Aziridine | 114.3 | 113.9 | 0.4 |
C3H4N2 | 1H-Pyrazole | 119.3 | 118.5 | 0.8 |
C3H4N2 | 1H-Pyrazole | 121.4 | 122.0 | -0.6 |
C3H3NO | Oxazole | 127.9 | 129.5 | -1.6 |
C3H3NO | Oxazole | 121.9 | 121.9 | 0.0 |
C4H4N2 | Pyridazine | 111.7 | 113.8 | -2.1 |
C4H4N2 | 1,3-Diazine | 117.9 | 115.9 | 2.0 |
C4H4N2 | Pyrazine | 117.9 | 116.1 | 1.7 |
CH3NC | methyl isocyanide | 109.6 | 109.0 | 0.6 |
CH3NO | nitrosomethane | 111.1 | 111.0 | 0.0 |
CH3NO | nitrosomethane | 107.3 | 106.7 | 0.5 |
CH2NH | Methanimine | 123.4 | 125.1 | -1.7 |
CH2NH | Methanimine | 119.7 | 117.7 | 2.0 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 111.5 | -9.6 |
MP2/CEP-121G for aHCN
18 | ||||||||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -9.6 |
Most positive difference | C3H7NO | dimethylformamide | 4.2 |