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 | 124.8 | 0.1 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.8 | 0.2 |
C4H8O2 | Ethyl acetate | 124.0 | 122.8 | 1.2 |
C2H2O4 | Oxalic Acid | 125.0 | 128.2 | -3.2 |
C4H8O2 | 1,3-Dioxane | 115.0 | 113.4 | 1.6 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.8 | 0.6 |
C2H4O4 | Formic acid dimer | 126.2 | 126.4 | -0.2 |
LSDA/cc-pVDZ for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -3.2 |
Most positive difference | C4H8O2 | 1,3-Dioxane | 1.6 |