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 |
---|---|---|---|---|
CH3CHO | Acetaldehyde | 123.9 | 124.5 | -0.6 |
C2H4O | Ethylene oxide | 59.2 | 59.5 | -0.3 |
C3H6O | 2-Propen-1-ol | 111.8 | 107.6 | 4.2 |
CH3CH2CHO | Propanal | 124.4 | 124.5 | -0.1 |
C4H8O2 | Ethyl acetate | 124.1 | 125.8 | -1.7 |
C4H8O2 | Ethyl acetate | 111.9 | 110.7 | 1.2 |
C4H8O2 | Ethyl acetate | 108.2 | 106.8 | 1.4 |
C3H3NO | Oxazole | 108.1 | 108.0 | 0.1 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.3 | -0.1 |
C3H2O3 | vinylene carbonate | 108.7 | 108.8 | -0.1 |
MP4/aug-cc-pVDZ for aCCO
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 | C4H8O2 | Ethyl acetate | -1.7 |
Most positive difference | C3H6O | 2-Propen-1-ol | 4.2 |