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 | 123.5 | -1.6 |
HCOOH | Formic acid | 124.1 | 128.4 | -4.3 |
C2H4O | Ethylene oxide | 114.7 | 116.8 | -2.1 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 113.0 | -2.4 |
CH2CHCHO | Acrolein | 121.3 | 122.9 | -1.6 |
CH2CHCHO | Acrolein | 120.2 | 122.9 | -2.7 |
C3H6O | 2-Propen-1-ol | 113.3 | 112.6 | 0.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 111.3 | -4.0 |
C4H4O | Furan | 115.9 | 115.4 | 0.5 |
CH3OCH3 | Dimethyl ether | 107.1 | 106.4 | 0.7 |
CH3OCH3 | Dimethyl ether | 111.0 | 112.6 | -1.6 |
CH3CH2CHO | Propanal | 120.5 | 122.5 | -2.0 |
C4H8O2 | Ethyl acetate | 108.3 | 110.1 | -1.8 |
CH2O2 | Dioxirane | 115.8 | 117.7 | -1.9 |
C3H3NO | Oxazole | 117.1 | 116.2 | 0.9 |
C3H3NO | Oxazole | 116.9 | 116.2 | 0.7 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 106.5 | 0.9 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 112.7 | -1.7 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 111.2 | -0.9 |
HFCO | formyl fluoride | 127.3 | 127.0 | 0.3 |
HCO | Formyl radical | 119.5 | 120.8 | -1.3 |
PBEPBE/STO-3G for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -4.3 |
Most positive difference | CH3OC2H5 | Ethane, methoxy- | 0.9 |