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 | 122.2 | -0.3 |
HCOOH | Formic acid | 124.1 | 125.5 | -1.4 |
C2H4O | Ethylene oxide | 114.7 | 115.3 | -0.6 |
CH2CHCHO | Acrolein | 121.3 | 121.5 | -0.2 |
CH2CHCHO | Acrolein | 120.2 | 121.5 | -1.3 |
CH3CH2CHO | Propanal | 120.5 | 120.6 | -0.1 |
CH2O2 | Dioxirane | 115.8 | 116.1 | -0.3 |
HFCO | formyl fluoride | 127.3 | 127.7 | -0.4 |
HCO | Formyl radical | 119.5 | 124.2 | -4.7 |
CCSD(T)/6-311G** for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -4.7 |
Most positive difference | CH3CH2CHO | Propanal | -0.1 |