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 | 122.4 | -0.5 |
C4H10O | Ethoxy ethane | 110.0 | 108.9 | 1.1 |
HCOOH | Formic acid | 124.1 | 125.7 | -1.6 |
CHONH2 | formamide | 122.5 | 123.4 | -0.9 |
C2H4O | Ethylene oxide | 114.7 | 115.3 | -0.6 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 111.8 | -1.2 |
CH2CHCHO | Acrolein | 121.3 | 121.4 | -0.1 |
CH2CHCHO | Acrolein | 120.2 | 121.4 | -1.2 |
CH3OCHO | methyl formate | 109.3 | 125.2 | -15.9 |
C3H8O2 | Methane, dimethoxy- | 110.3 | 106.7 | 3.6 |
C4H4O | Furan | 115.9 | 115.3 | 0.6 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.2 | -0.0 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.6 | -0.6 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 109.7 | 111.6 | -1.9 |
CH3CH2CHO | Propanal | 120.5 | 120.1 | 0.4 |
C4H8O2 | Ethyl acetate | 108.3 | 108.7 | -0.4 |
CH2O2 | Dioxirane | 115.8 | 116.6 | -0.8 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 106.5 | 3.0 |
CH3NO3 | Methyl nitrate | 110.4 | 110.6 | -0.2 |
CH3NO3 | Methyl nitrate | 103.4 | 104.4 | -1.0 |
CH3ONO | Methyl nitrite | 101.8 | 104.7 | -2.9 |
CH3ONO | Methyl nitrite | 110.0 | 110.6 | -0.6 |
HFCO | formyl fluoride | 127.3 | 128.0 | -0.7 |
CH3O | Methoxy radical | 111.3 | 105.1 | 6.2 |
HCO | Formyl radical | 119.5 | 124.1 | -4.6 |
TPSSh/6-31G(2df,p) for aHCO
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -15.9 |
Most positive difference | CH3O | Methoxy radical | 6.2 |