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 |
---|---|---|---|---|
CH3CH2OH | Ethanol | 107.8 | 107.7 | 0.1 |
CH3COCH3 | Acetone | 122.0 | 121.8 | 0.2 |
CH3CHO | Acetaldehyde | 123.9 | 124.8 | -0.9 |
C2H4O | Ethylene oxide | 59.2 | 59.0 | 0.2 |
CF3COOH | trifluoroacetic acid | 126.8 | 123.8 | 3.0 |
CF3COOH | trifluoroacetic acid | 111.1 | 110.0 | 1.1 |
ClCOClCO | Oxalyl chloride | 124.2 | 124.9 | -0.7 |
CH2CHCHO | Acrolein | 123.9 | 124.3 | -0.4 |
CH2CHCHO | Acrolein | 124.3 | 124.3 | -0.0 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.3 | 3.5 |
C2H2O2 | Ethanedial | 121.2 | 121.7 | -0.5 |
C4H4O | Furan | 110.7 | 110.6 | 0.1 |
CH3CH2CHO | Propanal | 124.4 | 124.6 | -0.2 |
C4H8O2 | Ethyl acetate | 124.1 | 125.7 | -1.6 |
C4H8O2 | Ethyl acetate | 111.9 | 110.8 | 1.1 |
C4H8O2 | Ethyl acetate | 108.2 | 107.5 | 0.7 |
C2H2O4 | Oxalic Acid | 123.1 | 121.3 | 1.8 |
C3H3NO | Oxazole | 108.1 | 107.9 | 0.2 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.6 | -0.4 |
C3H2O3 | vinylene carbonate | 108.7 | 108.7 | -0.1 |
B3LYPultrafine/cc-pVDZ for aCCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H8O2 | Ethyl acetate | -1.6 |
Most positive difference | C3H6O | 2-Propen-1-ol | 3.5 |