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 |
---|---|---|---|---|
C2H4 | Ethylene | 121.2 | 121.6 | -0.4 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H6 | Cyclopropane | 117.9 | 117.9 | -0.0 |
C3H5 | Allyl radical | 120.9 | 121.5 | -0.6 |
C3H5 | Allyl radical | 117.7 | 117.9 | -0.2 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H3 | vinyl | 137.3 | 135.8 | 1.5 |
C2H3 | vinyl | 121.5 | 121.5 | -0.0 |
QCISD(TQ)/6-31+G** for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.6 |
Most positive difference | C2H3 | vinyl | 1.5 |