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 | 123.0 | -1.3 |
CH2NOH | formaldoxime | 115.6 | 116.7 | -1.2 |
CH3NO2 | Methane, nitro- | 107.2 | 107.6 | -0.4 |
C4H5N | Pyrrole | 121.5 | 121.4 | 0.1 |
C3H3NO | Oxazole | 127.9 | 129.5 | -1.6 |
C3H3NO | Oxazole | 121.9 | 121.9 | -0.0 |
C4H4N2 | Pyrazine | 117.9 | 116.7 | 1.2 |
CH3NC | methyl isocyanide | 109.6 | 109.6 | -0.0 |
CH3NO | nitrosomethane | 111.1 | 110.8 | 0.3 |
CH3NO | nitrosomethane | 107.3 | 106.9 | 0.4 |
CHONH2 | formamide | 112.7 | 113.5 | -0.8 |
C3H7NO | dimethylformamide | 110.1 | 107.9 | 2.2 |
C3H7NO | dimethylformamide | 117.0 | 113.2 | 3.8 |
CH2NH | Methanimine | 119.7 | 118.4 | 1.3 |
CH2NH | Methanimine | 123.4 | 125.6 | -2.2 |
QCISD/6-31G for aHCN
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-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.2 |
Most positive difference | C3H7NO | dimethylformamide | 3.8 |