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 | 123.3 | -1.4 |
HCOOH | Formic acid | 124.1 | 127.7 | -3.6 |
C2H4O | Ethylene oxide | 114.7 | 116.7 | -2.0 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 112.4 | -1.8 |
CH2CHCHO | Acrolein | 121.3 | 122.5 | -1.2 |
CH2CHCHO | Acrolein | 120.2 | 122.5 | -2.3 |
C3H6O | 2-Propen-1-ol | 113.3 | 112.3 | 1.0 |
C3H6O | 2-Propen-1-ol | 107.3 | 111.1 | -3.8 |
C4H4O | Furan | 115.9 | 115.8 | 0.1 |
CH3OCH3 | Dimethyl ether | 107.1 | 106.7 | 0.4 |
CH3OCH3 | Dimethyl ether | 111.0 | 112.5 | -1.5 |
CH3CH2CHO | Propanal | 120.5 | 122.2 | -1.7 |
C4H8O2 | Ethyl acetate | 108.3 | 110.3 | -2.0 |
CH2O2 | Dioxirane | 115.8 | 117.6 | -1.8 |
C3H3NO | Oxazole | 117.1 | 116.5 | 0.6 |
C3H3NO | Oxazole | 116.9 | 116.4 | 0.5 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 106.8 | 0.7 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 112.5 | -1.5 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 111.1 | -0.8 |
HFCO | formyl fluoride | 127.3 | 126.5 | 0.8 |
HCO | Formyl radical | 119.5 | 121.9 | -2.4 |
B3PW91/STO-3G for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6O | 2-Propen-1-ol | -3.8 |
Most positive difference | C3H6O | 2-Propen-1-ol | 1.0 |