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 |
---|---|---|---|---|
C4H10O | Ethoxy ethane | 112.1 | 113.2 | -1.1 |
C2H4O | Ethylene oxide | 61.6 | 61.8 | -0.2 |
C6H5OCH3 | Anisole | 113.8 | 118.4 | -4.6 |
CH3OCHO | methyl formate | 114.8 | 116.2 | -1.4 |
C4H4O | Furan | 106.6 | 106.7 | -0.1 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 110.2 | -0.7 |
CH3OCH3 | Dimethyl ether | 111.2 | 112.1 | -0.9 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 116.0 | 116.6 | -0.6 |
C4H8O2 | Ethyl acetate | 115.7 | 116.0 | -0.3 |
C3H3NO | Oxazole | 103.9 | 104.0 | -0.1 |
C4H8O2 | 1,3-Dioxane | 110.9 | 111.4 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 112.6 | -0.9 |
C4H10O | Propane, 2-methoxy- | 112.5 | 116.9 | -4.4 |
C3H2O3 | vinylene carbonate | 106.9 | 107.5 | -0.6 |
CISD/6-31G* for aCOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C6H5OCH3 | Anisole | -4.6 |
Most positive difference | C4H4O | Furan | -0.1 |