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 |
CH2NOH | formaldoxime | 121.8 | 124.9 | -3.1 |
CH2NOH | formaldoxime | 115.6 | 116.3 | -0.7 |
N(CH3)3 | Trimethylamine | 111.7 | 113.8 | -2.1 |
N(CH3)3 | Trimethylamine | 110.1 | 108.4 | 1.7 |
CH3NO2 | Methane, nitro- | 107.2 | 107.5 | -0.3 |
C4H5N | Pyrrole | 121.5 | 120.6 | 0.9 |
CH3NHCH3 | Dimethylamine | 109.7 | 108.2 | 1.5 |
CH3NHCH3 | Dimethylamine | 108.2 | 108.4 | -0.2 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.3 | -0.5 |
C2H5N | Aziridine | 118.3 | 119.1 | -0.9 |
C2H5N | Aziridine | 114.3 | 113.9 | 0.3 |
C3H4N2 | 1H-Pyrazole | 119.3 | 118.4 | 0.9 |
C3H4N2 | 1H-Pyrazole | 121.4 | 121.5 | -0.1 |
C3H3NO | Oxazole | 127.9 | 128.0 | -0.1 |
C3H3NO | Oxazole | 121.9 | 121.4 | 0.5 |
C4H4N2 | Pyridazine | 111.7 | 113.7 | -2.0 |
C4H4N2 | 1,3-Diazine | 117.9 | 115.3 | 2.6 |
C4H4N2 | Pyrazine | 117.9 | 115.4 | 2.5 |
CH3NC | methyl isocyanide | 109.6 | 109.5 | 0.1 |
CH3NO | nitrosomethane | 111.1 | 111.2 | -0.1 |
CH3NO | nitrosomethane | 107.3 | 106.8 | 0.4 |
CH2NH | Methanimine | 123.4 | 127.0 | -3.6 |
CH2NH | Methanimine | 119.7 | 117.8 | 1.9 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 104.9 | -3.0 |
BLYP/STO-3G for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -3.6 |
Most positive difference | C4H4N2 | 1,3-Diazine | 2.6 |