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 |
CH3NO2 | Methane, nitro- | 107.2 | 106.7 | 0.5 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
C4H4N2 | Pyrazine | 117.9 | 117.2 | 0.7 |
CH2NH | Methanimine | 123.4 | 125.0 | -1.6 |
CH2NH | Methanimine | 119.7 | 118.8 | 0.9 |
CID/cc-pVDZ 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 | -1.6 |
Most positive difference | CH2NH | Methanimine | 0.9 |