Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H4O | Ethylene oxide | 61.6 | 59.4 | 2.2 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 111.8 | -2.3 |
C4H8O2 | Ethyl acetate | 115.7 | 118.0 | -2.3 |
C3H3NO | Oxazole | 103.9 | 106.4 | -2.5 |
C4H8O2 | 1,3-Dioxane | 110.9 | 112.5 | -1.6 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 114.1 | -2.4 |
C3H2O3 | vinylene carbonate | 106.9 | 107.9 | -1.0 |
CISD/6-31G for aCOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H3NO | Oxazole | -2.5 |
Most positive difference | C2H4O | Ethylene oxide | 2.2 |