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 | 121.9 | -0.0 |
HCOOH | Formic acid | 124.1 | 125.3 | -1.2 |
C2H4O | Ethylene oxide | 114.7 | 115.1 | -0.4 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 110.8 | -0.2 |
CH2CHCHO | Acrolein | 121.3 | 120.9 | 0.4 |
CH2CHCHO | Acrolein | 120.2 | 120.9 | -0.7 |
C3H6O | 2-Propen-1-ol | 113.3 | 111.4 | 1.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.4 | -3.1 |
CH3OCHO | methyl formate | 109.3 | 124.9 | -15.6 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.2 | -0.1 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.5 | -0.5 |
CH3CH2CHO | Propanal | 120.5 | 120.1 | 0.4 |
C4H8O2 | Ethyl acetate | 108.3 | 109.0 | -0.7 |
CH2O2 | Dioxirane | 115.8 | 116.1 | -0.3 |
C3H3NO | Oxazole | 117.1 | 116.3 | 0.8 |
C3H3NO | Oxazole | 116.9 | 116.5 | 0.4 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.2 | 0.3 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.5 | -0.4 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.0 | 0.3 |
CH3ONO | Methyl nitrite | 101.8 | 104.2 | -2.4 |
CH3ONO | Methyl nitrite | 110.0 | 110.8 | -0.9 |
HFCO | formyl fluoride | 127.3 | 127.5 | -0.2 |
CH3O | Methoxy radical | 111.3 | 105.2 | 6.1 |
HCO | Formyl radical | 119.5 | 123.9 | -4.4 |
QCISD/6-311G* for aHCO
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-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -15.6 |
Most positive difference | CH3O | Methoxy radical | 6.1 |