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 | 125.9 | -1.8 |
C4H8O2 | Ethyl acetate | 108.3 | 108.4 | -0.1 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.1 | 0.3 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.8 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.9 | 0.4 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 105.9 | 3.6 |
CH3NO3 | Methyl nitrate | 110.4 | 111.3 | -0.9 |
CH3NO3 | Methyl nitrate | 103.4 | 103.3 | 0.1 |
CH3ONO | Methyl nitrite | 101.8 | 105.0 | -3.2 |
CH3ONO | Methyl nitrite | 110.0 | 110.8 | -0.9 |
HFCO | formyl fluoride | 127.3 | 128.3 | -1.0 |
CH3O | Methoxy radical | 111.3 | 105.8 | 5.5 |
HCO | Formyl radical | 119.5 | 125.4 | -5.9 |
LSDA/6-31G for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -5.9 |
Most positive difference | CH3O | Methoxy radical | 5.5 |