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 |
---|---|---|---|---|
C3H2O3 | vinylene carbonate | 108.7 | 109.7 | -1.0 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
C4H8O2 | Ethyl acetate | 108.2 | 105.4 | 2.8 |
C4H8O2 | Ethyl acetate | 111.9 | 108.8 | 3.1 |
C4H8O2 | Ethyl acetate | 124.1 | 128.0 | -3.9 |
CH3CH2CHO | Propanal | 124.4 | 124.6 | -0.2 |
C2H2O2 | Ethanedial | 121.2 | 122.3 | -1.1 |
C2H4O | Ethylene oxide | 59.2 | 60.4 | -1.2 |
CH3CH2OH | Ethanol | 107.8 | 105.6 | 2.2 |
C4H4O | Furan | 110.7 | 110.0 | 0.7 |
CH2CHCHO | Acrolein | 124.3 | 125.0 | -0.7 |
CH2CHCHO | Acrolein | 123.9 | 125.0 | -1.1 |
ClCOClCO | Oxalyl chloride | 124.2 | 125.9 | -1.7 |
CH3CHO | Acetaldehyde | 123.9 | 125.5 | -1.6 |
CH3COCH3 | Acetone | 122.0 | 123.1 | -1.1 |
B97D3/3-21G* for aCCO
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H8O2 | Ethyl acetate | -3.9 |
Most positive difference | C4H8O2 | Ethyl acetate | 3.1 |