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 |
---|---|---|---|---|
HCOOH | Formic acid | 124.1 | 126.3 | -2.2 |
CHONH2 | formamide | 122.5 | 122.9 | -0.4 |
C2H4O | Ethylene oxide | 114.7 | 115.1 | -0.4 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 111.2 | -0.6 |
CH2CHCHO | Acrolein | 121.3 | 121.8 | -0.5 |
CH2CHCHO | Acrolein | 120.2 | 121.8 | -1.6 |
C3H6O | 2-Propen-1-ol | 113.3 | 112.1 | 1.2 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.9 | -3.6 |
CH3OCH3 | Dimethyl ether | 107.1 | 106.3 | 0.8 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.7 | -0.7 |
CH3CH2CHO | Propanal | 120.5 | 121.3 | -0.8 |
C4H8O2 | Ethyl acetate | 108.3 | 109.3 | -1.0 |
CH2O2 | Dioxirane | 115.8 | 116.0 | -0.2 |
C3H3NO | Oxazole | 117.1 | 118.5 | -1.4 |
C3H3NO | Oxazole | 116.9 | 117.8 | -0.9 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 106.4 | 1.1 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.7 | -0.6 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.5 | -0.2 |
CH3ONO | Methyl nitrite | 101.8 | 103.8 | -2.0 |
CH3ONO | Methyl nitrite | 110.0 | 110.9 | -1.0 |
HFCO | formyl fluoride | 127.3 | 127.7 | -0.4 |
HCO | Formyl radical | 119.5 | 127.0 | -7.5 |
CISD/3-21G 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 | -7.5 |
Most positive difference | C3H6O | 2-Propen-1-ol | 1.2 |