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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.7 | -0.5 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
CH3CH2NH2 | Ethylamine | 113.2 | 111.4 | 1.8 |
C3H6 | Cyclopropane | 117.9 | 118.1 | -0.2 |
C4H4N2 | Pyrazine | 120.0 | 120.8 | -0.8 |
C4H6S | Thiophene, 2,5-dihydro- | 121.8 | 123.4 | -1.7 |
C3H5 | Allyl radical | 120.9 | 121.6 | -0.7 |
C3H5 | Allyl radical | 117.7 | 117.8 | -0.1 |
CID/6-31G** for aHCC
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-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 | C4H6S | Thiophene, 2,5-dihydro- | -1.7 |
Most positive difference | CH3CH2NH2 | Ethylamine | 1.8 |