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 |
---|---|---|---|---|
C4H10O | Ethoxy ethane | 112.1 | 109.0 | 3.1 |
C2H4O | Ethylene oxide | 61.6 | 61.7 | -0.1 |
C6H5OCH3 | Anisole | 113.8 | 118.1 | -4.3 |
CH3OCHO | methyl formate | 114.8 | 114.8 | 0.0 |
C4H2O3 | Maleic Anhydride | 107.9 | 109.7 | -1.8 |
C3H8O2 | Methane, dimethoxy- | 114.6 | 112.7 | 1.9 |
C4H4O | Furan | 106.6 | 106.7 | -0.1 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 110.7 | 112.4 | -1.7 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 108.9 | 0.6 |
CH3OCH3 | Dimethyl ether | 111.2 | 111.6 | -0.4 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 116.0 | 117.9 | -1.9 |
C4H8O2 | Ethyl acetate | 115.7 | 115.4 | 0.3 |
C5H10O | 2H-Pyran, tetrahydro- | 112.3 | 111.5 | 0.8 |
C3H3NO | Oxazole | 103.9 | 103.9 | -0.0 |
C4H8O2 | 1,3-Dioxane | 110.9 | 111.3 | -0.4 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 114.1 | -2.4 |
C4H10O | Propane, 2-methoxy- | 112.5 | 117.0 | -4.5 |
C5H12O | Butane, 1-methoxy- | 118.9 | 113.1 | 5.8 |
C3H2O3 | vinylene carbonate | 106.9 | 107.3 | -0.4 |
B97D3/6-31G* for aCOC
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H10O | Propane, 2-methoxy- | -4.5 |
Most positive difference | C5H12O | Butane, 1-methoxy- | 5.8 |