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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 121.9 | 0.0 |
HCOOH | Formic acid | 124.1 | 125.1 | -1.0 |
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 |
C4H4O | Furan | 115.9 | 116.0 | -0.1 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.5 | -0.4 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.4 | -0.4 |
CH3CH2CHO | Propanal | 120.5 | 120.2 | 0.3 |
C4H8O2 | Ethyl acetate | 108.3 | 108.6 | -0.3 |
HCO | Formyl radical | 119.5 | 124.6 | -5.1 |
HSEh1PBE/daug-cc-pVDZ for aHCO
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-5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -5.1 |
Most positive difference | CH2CHCHO | Acrolein | 0.4 |