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 |
---|---|---|---|---|
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 112.4 | 0.3 |
CH2NOH | formaldoxime | 121.8 | 123.2 | -1.4 |
CH2NOH | formaldoxime | 115.6 | 116.0 | -0.4 |
N(CH3)3 | Trimethylamine | 111.7 | 112.9 | -1.2 |
N(CH3)3 | Trimethylamine | 110.1 | 109.6 | 0.5 |
CH3NO2 | Methane, nitro- | 107.2 | 106.4 | 0.8 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.5 | 0.2 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.2 | -1.0 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.0 | -0.2 |
C2H5N | Aziridine | 118.3 | 118.6 | -0.4 |
C2H5N | Aziridine | 114.3 | 114.3 | 0.0 |
C3H4N2 | 1H-Pyrazole | 119.3 | 119.3 | 0.0 |
C3H4N2 | 1H-Pyrazole | 121.4 | 121.9 | -0.5 |
C4H4N2 | Pyridazine | 111.7 | 114.7 | -3.0 |
C4H4N2 | 1,3-Diazine | 117.9 | 116.5 | 1.4 |
C4H4N2 | Pyrazine | 117.9 | 117.0 | 0.8 |
CH3NO | nitrosomethane | 111.1 | 111.8 | -0.7 |
CH3NO | nitrosomethane | 107.3 | 106.3 | 1.0 |
CH2NH | Methanimine | 123.4 | 125.0 | -1.6 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 112.0 | -10.1 |
BLYP/aug-cc-pVDZ for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-11 | -10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -10.1 |
Most positive difference | C4H4N2 | 1,3-Diazine | 1.4 |