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 |
---|---|---|---|---|
CH3Cl | Methyl chloride | 110.8 | 110.6 | 0.1 |
CH3SH | Methanethiol | 110.3 | 108.8 | 1.5 |
H2CS | Thioformaldehyde | 116.5 | 115.7 | 0.9 |
CH2CS | Thioketene | 120.3 | 118.6 | 1.7 |
CH2PH | Phosphaethene | 117.2 | 115.5 | 1.7 |
B3LYPultrafine/aug-cc-pV(T+d)Z for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | 0.1 |
Most positive difference | CH2CS | Thioketene | 1.7 |