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 | 125.2 | -0.3 |
CH3COOH | Acetic acid | 123.0 | 122.6 | 0.4 |
CH3OCHO | methyl formate | 125.9 | 125.7 | 0.2 |
C4H2O3 | Maleic Anhydride | 122.6 | 122.6 | 0.0 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.7 | 0.6 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 119.5 | -7.5 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.6 | 0.4 |
C2H2O4 | Oxalic Acid | 125.0 | 125.6 | -0.6 |
CH2O2 | Dioxirane | 66.2 | 65.8 | 0.4 |
C4H8O2 | 1,3-Dioxane | 115.0 | 113.7 | 1.3 |
C3H2O3 | vinylene carbonate | 108.8 | 108.1 | 0.7 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.9 | 0.5 |
C2H4O4 | Formic acid dimer | 126.2 | 126.3 | -0.1 |
MP2/cc-pVTZ for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6O3 | 1,3,5-Trioxane | -7.5 |
Most positive difference | C4H8O2 | 1,3-Dioxane | 1.3 |