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 | 122.8 | -1.0 |
CH2NOH | formaldoxime | 115.6 | 116.8 | -1.2 |
N(CH3)3 | Trimethylamine | 111.7 | 113.0 | -1.3 |
N(CH3)3 | Trimethylamine | 110.1 | 109.5 | 0.6 |
CH3NO2 | Methane, nitro- | 107.2 | 106.9 | 0.3 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.5 | 0.2 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.1 | -0.9 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.3 | -0.5 |
C3H3NO | Oxazole | 127.9 | 128.1 | -0.2 |
C3H3NO | Oxazole | 121.9 | 121.6 | 0.3 |
CH3NC | methyl isocyanide | 109.6 | 109.6 | 0.0 |
CH3NO | nitrosomethane | 111.1 | 110.9 | 0.2 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.2 |
CH2NH | Methanimine | 123.4 | 125.3 | -1.9 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
CCSD=FULL/6-31G* for aHCN
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -1.9 |
Most positive difference | CH2NH | Methanimine | 1.1 |