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 | 101.4 | 4.0 |
HCOOH | Formic acid | 106.3 | 102.2 | 4.1 |
CH3OH | Methyl alcohol | 108.9 | 101.4 | 7.5 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.5 | -1.5 |
C3H6O | 2-Propen-1-ol | 107.3 | 101.1 | 6.2 |
C2H2O4 | Oxalic Acid | 104.4 | 93.7 | 10.7 |
HSEh1PBE/STO-3G for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -1.5 |
Most positive difference | C2H2O4 | Oxalic Acid | 10.7 |