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 | 123.2 | -1.4 |
CH2NOH | formaldoxime | 115.6 | 116.0 | -0.4 |
CH3NO2 | Methane, nitro- | 107.2 | 106.6 | 0.6 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
C3H3NO | Oxazole | 127.9 | 128.5 | -0.6 |
C3H3NO | Oxazole | 121.9 | 121.7 | 0.2 |
CH3NO | nitrosomethane | 111.1 | 112.2 | -1.1 |
CH3NO | nitrosomethane | 107.3 | 106.5 | 0.8 |
CH2NH | Methanimine | 123.4 | 125.4 | -2.0 |
CH2NH | Methanimine | 119.7 | 118.4 | 1.3 |
PBEPBEultrafine/6-31+G** for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | -2.0 |
Most positive difference | CH2NH | Methanimine | 1.3 |