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 |
---|---|---|---|---|
CH3CH2OH | Ethanol | 105.4 | 107.6 | -2.2 |
HCOOH | Formic acid | 106.3 | 106.0 | 0.3 |
CH3OH | Methyl alcohol | 108.9 | 107.2 | 1.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.4 | -2.4 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 106.2 | -0.7 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 105.9 | -0.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.3 | -0.0 |
C2H2O4 | Oxalic Acid | 104.4 | 106.4 | -2.0 |
CH2CHOH | ethenol | 108.3 | 107.9 | 0.4 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 118.9 | 0.5 |
MP4/6-31G* for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -2.4 |
Most positive difference | CH3OH | Methyl alcohol | 1.6 |