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 | 107.8 | -2.4 |
HCOOH | Formic acid | 106.3 | 106.4 | -0.1 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.8 | -2.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.6 | -0.3 |
C2H2O4 | Oxalic Acid | 104.4 | 107.9 | -3.5 |
B2PLYP=FULL/6-31G* for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
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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 | C2H2O4 | Oxalic Acid | -3.5 |
Most positive difference | HCOOH | Formic acid | -0.1 |