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 |
---|---|---|---|---|
CH2CHCHO | Acrolein | 120.3 | 120.4 | -0.1 |
CH2CHCHO | Acrolein | 121.4 | 120.4 | 1.0 |
CH2CHCH3 | Propene | 124.8 | 124.6 | 0.2 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.7 | 3.0 |
C3H5 | Allyl radical | 124.6 | 124.3 | 0.3 |
C3H4 | cyclopropene | 50.8 | 50.8 | 0.1 |
C3H4 | cyclopropene | 64.6 | 64.6 | -0.0 |
CCSD/cc-pVQZ for aCCC
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 | C3O2 | Carbon suboxide | -1.7 |
Most positive difference | CH2ClCCCl | 1,3-dichloropropyne | 3.0 |