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 | 125.7 | -1.6 |
CHONH2 | formamide | 122.5 | 122.0 | 0.5 |
C2H4O | Ethylene oxide | 114.7 | 114.6 | 0.1 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 109.8 | 0.8 |
CH2CHCHO | Acrolein | 121.3 | 120.4 | 0.9 |
CH2CHCHO | Acrolein | 120.2 | 120.4 | -0.2 |
C3H6O | 2-Propen-1-ol | 113.3 | 110.9 | 2.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.0 | -2.7 |
CH3CH2CHO | Propanal | 120.5 | 119.9 | 0.6 |
C4H8O2 | Ethyl acetate | 108.3 | 108.5 | -0.2 |
CH2O2 | Dioxirane | 115.8 | 115.6 | 0.3 |
C3H3NO | Oxazole | 117.1 | 118.4 | -1.3 |
C3H3NO | Oxazole | 116.9 | 117.6 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 105.9 | 1.6 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.2 | -0.1 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.6 | 0.7 |
HFCO | formyl fluoride | 127.3 | 128.4 | -1.1 |
HCO | Formyl radical | 119.5 | 125.8 | -6.3 |
QCISD/6-31G for aHCO
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-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -6.3 |
Most positive difference | C3H6O | 2-Propen-1-ol | 2.4 |