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 |
---|---|---|---|---|
CH3CHO | Acetaldehyde | 123.9 | 124.6 | -0.7 |
C2H4O | Ethylene oxide | 59.2 | 58.9 | 0.3 |
ClCOClCO | Oxalyl chloride | 124.2 | 124.1 | 0.1 |
CH3CH2CHO | Propanal | 124.4 | 124.4 | 0.0 |
C2H2O4 | Oxalic Acid | 123.1 | 120.9 | 2.2 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
C3H2O3 | vinylene carbonate | 108.7 | 108.5 | 0.1 |
MP3=FULL/6-31G(2df,p) for aCCO
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3O2 | Carbon suboxide | -0.8 |
Most positive difference | C2H2O4 | Oxalic Acid | 2.2 |