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 | 122.4 | -0.5 |
C4H10O | Ethoxy ethane | 110.0 | 110.0 | 0.0 |
HCOOH | Formic acid | 124.1 | 125.9 | -1.8 |
CHONH2 | formamide | 122.5 | 122.7 | -0.2 |
C2H4O | Ethylene oxide | 114.7 | 115.3 | -0.6 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 111.6 | -1.0 |
CH2CHCHO | Acrolein | 121.3 | 121.2 | 0.1 |
CH2CHCHO | Acrolein | 120.2 | 121.2 | -1.0 |
C3H6O | 2-Propen-1-ol | 113.3 | 112.5 | 0.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.8 | -3.5 |
CH3OCHO | methyl formate | 109.3 | 126.0 | -16.7 |
C4H4O | Furan | 115.9 | 115.9 | 0.0 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.2 | -0.1 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.8 | -0.8 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 109.7 | 112.1 | -2.4 |
CH2O2 | Dioxirane | 115.8 | 116.1 | -0.2 |
C3H3NO | Oxazole | 117.1 | 117.9 | -0.8 |
C3H3NO | Oxazole | 116.9 | 117.2 | -0.3 |
CH3CH2CHO | Propanal | 120.5 | 120.5 | -0.0 |
SVWN/6-31G for aHCO
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-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -16.7 |
Most positive difference | C3H6O | 2-Propen-1-ol | 0.8 |