Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 124.1 | 125.7 | -1.6 |
C2H4O | Ethylene oxide | 114.7 | 115.4 | -0.7 |
CH2CHCHO | Acrolein | 121.3 | 121.5 | -0.2 |
CH2CHCHO | Acrolein | 120.2 | 121.5 | -1.3 |
CH3OCHO | methyl formate | 109.3 | 125.6 | -16.3 |
C4H4O | Furan | 115.9 | 115.7 | 0.2 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.5 | -0.4 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.8 | -0.8 |
C4H8O2 | Ethyl acetate | 108.3 | 109.0 | -0.7 |
CH2O2 | Dioxirane | 115.8 | 116.4 | -0.5 |
CH3ONO | Methyl nitrite | 101.8 | 104.6 | -2.8 |
CH3ONO | Methyl nitrite | 110.0 | 110.9 | -1.0 |
HFCO | formyl fluoride | 127.3 | 128.0 | -0.7 |
HCO | Formyl radical | 119.5 | 123.8 | -4.3 |
B2PLYP=FULLultrafine/cc-pVDZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -16.3 |
Most positive difference | C4H4O | Furan | 0.2 |