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 |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 122.1 | -0.2 |
HCOOH | Formic acid | 124.1 | 125.5 | -1.4 |
C2H4O | Ethylene oxide | 114.7 | 115.1 | -0.4 |
CH2CHCHO | Acrolein | 121.3 | 120.9 | 0.4 |
CH2CHCHO | Acrolein | 120.2 | 120.9 | -0.7 |
C3H6O | 2-Propen-1-ol | 113.3 | 111.5 | 1.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.3 | -3.0 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.3 | -0.1 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.6 | -0.6 |
CH3CH2CHO | Propanal | 120.5 | 120.2 | 0.3 |
C4H8O2 | Ethyl acetate | 108.3 | 108.8 | -0.5 |
C3H3NO | Oxazole | 117.1 | 116.4 | 0.7 |
C3H3NO | Oxazole | 116.9 | 116.4 | 0.5 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.2 | 0.2 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.6 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.0 | 0.3 |
HCO | Formyl radical | 119.5 | 123.5 | -4.0 |
B2PLYP=FULL/6-311G* for aHCO
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-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -4.0 |
Most positive difference | C3H6O | 2-Propen-1-ol | 1.8 |