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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 117.0 | -0.9 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 108.0 | 0.0 |
C2H4 | Ethylene | 117.6 | 116.6 | 1.0 |
C3H6 | Cyclopropane | 114.5 | 114.5 | -0.0 |
QCISD(TQ)/SDD for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CO | Formaldehyde | -0.9 |
Most positive difference | C2H4 | Ethylene | 1.0 |