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 | 122.0 | -0.1 |
HCOOH | Formic acid | 124.1 | 124.5 | -0.4 |
CHONH2 | formamide | 122.5 | 122.2 | 0.3 |
C2H4O | Ethylene oxide | 114.7 | 115.3 | -0.6 |
CH2CHCHO | Acrolein | 121.3 | 120.9 | 0.4 |
CH2CHCHO | Acrolein | 120.2 | 120.9 | -0.7 |
C4H4O | Furan | 115.9 | 116.5 | -0.6 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.9 | -0.8 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.4 | -0.4 |
CH3CH2CHO | Propanal | 120.5 | 120.1 | 0.4 |
C4H8O2 | Ethyl acetate | 108.3 | 109.0 | -0.7 |
HCO | Formyl radical | 119.5 | 126.9 | -7.4 |
HF/aug-cc-pVQZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -7.4 |
Most positive difference | CH2CHCHO | Acrolein | 0.4 |