Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 110.9 | -0.0 |
C2H4 | Ethylene | 121.2 | 121.7 | -0.5 |
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 | 117.6 | 0.1 |
CCSD(T)/SDD for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -0.1 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.6 |
Most positive difference | C3H5 | Allyl radical | 0.1 |