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 | 111.0 | 1.7 |
CH2NOH | formaldoxime | 121.8 | 123.2 | -1.5 |
CH2NOH | formaldoxime | 115.6 | 117.1 | -1.5 |
CH3NO2 | Methane, nitro- | 107.2 | 107.5 | -0.3 |
C3H3NO | Oxazole | 127.9 | 129.8 | -1.9 |
C3H3NO | Oxazole | 121.9 | 121.0 | 0.9 |
CH3NO | nitrosomethane | 111.1 | 108.9 | 2.2 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
CH2NH | Methanimine | 123.4 | 126.4 | -3.0 |
CH2NH | Methanimine | 119.7 | 118.5 | 1.2 |
MP4=FULL/3-21G for aHCN
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-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -3.0 |
Most positive difference | CH3NO | nitrosomethane | 2.2 |