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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 | 27.0 | 78.4 |
HCOOH | Formic acid | 106.3 | 106.1 | 0.2 |
CH3OH | Methyl alcohol | 108.9 | 107.3 | 1.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.6 | -2.6 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 106.4 | -0.9 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.1 | -0.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.4 | -0.1 |
C2H2O4 | Oxalic Acid | 104.4 | 106.7 | -2.3 |
C3H8O2 | 1,3-Propanediol | 109.0 | 15.9 | 93.1 |
C3H8O2 | 1,3-Propanediol | 97.0 | 78.3 | 18.7 |
CCSD(T)/6-31G* for aHOC
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-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -2.6 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 93.1 |