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 |
---|---|---|---|---|
C2H4O | Ethylene oxide | 61.6 | 62.5 | -0.9 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 109.1 | 0.4 |
C4H8O2 | Ethyl acetate | 115.7 | 114.8 | 0.9 |
C3H3NO | Oxazole | 103.9 | 103.7 | 0.2 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 111.6 | 0.1 |
C3H2O3 | vinylene carbonate | 106.9 | 107.1 | -0.2 |
MP3=FULL/cc-pVDZ for aCOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4O | Ethylene oxide | -0.9 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.9 |