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 |
---|---|---|---|---|
C3H6O3 | 1,3,5-Trioxane | 109.5 | 108.2 | 1.3 |
C4H8O2 | Ethyl acetate | 115.7 | 114.1 | 1.6 |
C3H3NO | Oxazole | 103.9 | 103.9 | 0.0 |
C4H8O2 | 1,3-Dioxane | 110.9 | 109.7 | 1.2 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 111.2 | 0.5 |
C4H10O | Propane, 2-methoxy- | 112.5 | 114.9 | -2.4 |
C5H12O | Butane, 1-methoxy- | 118.9 | 111.4 | 7.5 |
LSDA/cc-pVDZ for aCOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H10O | Propane, 2-methoxy- | -2.4 |
Most positive difference | C5H12O | Butane, 1-methoxy- | 7.5 |