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 |
---|---|---|---|---|
C2H4 | Ethylene | 121.2 | 121.6 | -0.4 |
CH2CHCHO | Acrolein | 114.7 | 114.8 | -0.1 |
CH2CHCHO | Acrolein | 122.4 | 122.5 | -0.1 |
CH2CHCHO | Acrolein | 122.2 | 122.2 | 0.0 |
CH2CHCHO | Acrolein | 119.8 | 120.6 | -0.8 |
CH2CHCHO | Acrolein | 117.3 | 116.9 | 0.4 |
CH2CHCHO | Acrolein | 115.5 | 114.8 | 0.7 |
CH2CHCHO | Acrolein | 121.0 | 122.5 | -1.5 |
CH2CHCHO | Acrolein | 118.5 | 122.2 | -3.7 |
CH2CHCHO | Acrolein | 121.6 | 120.6 | 1.0 |
CH2CHCHO | Acrolein | 117.6 | 116.9 | 0.7 |
B2PLYP/aug-cc-pVQZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCHO | Acrolein | -3.7 |
Most positive difference | CH2CHCHO | Acrolein | 1.0 |