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 |
---|---|---|---|---|
ClCOClCO | Oxalyl chloride | 124.2 | 124.6 | -0.4 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.7 | 3.1 |
C4H8O2 | Ethyl acetate | 124.1 | 125.9 | -1.8 |
C4H8O2 | Ethyl acetate | 111.9 | 111.3 | 0.6 |
C4H8O2 | Ethyl acetate | 108.2 | 107.8 | 0.4 |
C3H3NO | Oxazole | 108.1 | 108.0 | 0.1 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 109.1 | -0.9 |
CH3CH2O | Ethoxy radical | 114.4 | 118.4 | -4.0 |
LSDA/aug-cc-pVTZ for aCCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2O | Ethoxy radical | -4.0 |
Most positive difference | C3H6O | 2-Propen-1-ol | 3.1 |