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 |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 121.9 | 0.0 |
HCOOH | Formic acid | 124.1 | 125.3 | -1.2 |
CHONH2 | formamide | 122.5 | 122.8 | -0.3 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 111.9 | -1.3 |
C3H6O | 2-Propen-1-ol | 113.3 | 112.0 | 1.3 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.6 | -3.3 |
C4H8O2 | Ethyl acetate | 108.3 | 108.6 | -0.3 |
C3H3NO | Oxazole | 117.1 | 116.7 | 0.4 |
C3H3NO | Oxazole | 116.9 | 116.6 | 0.3 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.9 | -0.4 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.6 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.7 | 0.6 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 106.0 | 3.5 |
CH3NO3 | Methyl nitrate | 110.4 | 111.3 | -0.9 |
CH3NO3 | Methyl nitrate | 103.4 | 103.7 | -0.3 |
CH3ONO | Methyl nitrite | 101.8 | 105.0 | -3.2 |
CH3ONO | Methyl nitrite | 110.0 | 110.7 | -0.7 |
HFCO | formyl fluoride | 127.3 | 128.2 | -0.9 |
HCO | Formyl radical | 119.5 | 123.4 | -3.9 |
LSDA/6-31+G** for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -3.9 |
Most positive difference | CH3CH(CH3)ONO | Isopropyl nitrite | 3.5 |