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 | 124.4 | 0.5 |
CH3COOH | Acetic acid | 123.0 | 122.5 | 0.5 |
CH3OCHO | methyl formate | 125.9 | 125.8 | 0.1 |
C4H2O3 | Maleic Anhydride | 122.6 | 121.3 | 1.3 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 112.6 | -0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 124.4 | -0.4 |
C2H2O4 | Oxalic Acid | 125.0 | 141.0 | -16.0 |
CH2O2 | Dioxirane | 66.2 | 61.4 | 4.8 |
C4H8O2 | 1,3-Dioxane | 115.0 | 114.1 | 0.9 |
C3H2O3 | vinylene carbonate | 108.8 | 108.7 | 0.1 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 166.9 | 7.5 |
C2H4O4 | Formic acid dimer | 126.2 | 127.6 | -1.4 |
BLYP/STO-3G for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -16.0 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 7.5 |