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 |
---|---|---|---|---|
HCOOH | Formic acid | 124.9 | 125.1 | -0.2 |
CH3COOH | Acetic acid | 123.0 | 122.4 | 0.6 |
CH3OCHO | methyl formate | 125.9 | 125.2 | 0.7 |
C4H2O3 | Maleic Anhydride | 122.6 | 122.6 | -0.0 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.8 | 0.2 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.9 | 1.1 |
C2H2O4 | Oxalic Acid | 125.0 | 127.3 | -2.3 |
CH2O2 | Dioxirane | 66.2 | 64.9 | 1.2 |
C3H2O3 | vinylene carbonate | 108.8 | 107.3 | 1.5 |
C2H4O4 | Formic acid dimer | 126.2 | 126.4 | -0.2 |
SVWN/6-311G* for aOCO
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 | C2H2O4 | Oxalic Acid | -2.3 |
Most positive difference | C3H2O3 | vinylene carbonate | 1.5 |