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 | 121.8 | 0.1 |
HCOOH | Formic acid | 124.1 | 124.9 | -0.8 |
CHONH2 | formamide | 122.5 | 122.6 | -0.1 |
C2H4O | Ethylene oxide | 114.7 | 115.1 | -0.4 |
CH2CHCHO | Acrolein | 121.3 | 121.0 | 0.3 |
CH2CHCHO | Acrolein | 120.2 | 121.0 | -0.8 |
CH3CH2CHO | Propanal | 120.5 | 120.2 | 0.3 |
HCO | Formyl radical | 119.5 | 125.1 | -5.6 |
CCSD=FULL/cc-pVQZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -5.6 |
Most positive difference | CH2CHCHO | Acrolein | 0.3 |