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 | 123.1 | -1.3 |
CH2NOH | formaldoxime | 115.6 | 117.5 | -2.0 |
CH3NO2 | Methane, nitro- | 107.2 | 107.6 | -0.4 |
C4H5N | Pyrrole | 121.5 | 121.6 | -0.1 |
CH3NO | nitrosomethane | 111.1 | 109.6 | 1.4 |
CH3NO | nitrosomethane | 107.3 | 107.1 | 0.1 |
CH2NH | Methanimine | 123.4 | 126.1 | -2.7 |
CH2NH | Methanimine | 119.7 | 118.7 | 1.0 |
MP3=FULL/3-21G for aHCN
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.7 |
Most positive difference | CH3NO | nitrosomethane | 1.4 |