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 |
---|---|---|---|---|
CH3COCH3 | Acetone | 116.0 | 116.6 | -0.6 |
C3H8 | Propane | 112.4 | 112.8 | -0.4 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CH2CH2CH3 | Butane | 113.8 | 113.2 | 0.6 |
C5H12 | Pentane | 112.9 | 113.2 | -0.3 |
C6H14 | Hexane | 111.9 | 113.2 | -1.3 |
C5H5N | Pyridine | 118.6 | 118.5 | 0.1 |
C5H5N | Pyridine | 118.1 | 118.4 | -0.3 |
C6H5F | Fluorobenzene | 123.4 | 122.6 | 0.8 |
C6H5F | Fluorobenzene | 117.9 | 118.3 | -0.4 |
C6H5F | Fluorobenzene | 120.5 | 120.6 | -0.1 |
C6H5F | Fluorobenzene | 119.8 | 119.7 | 0.1 |
B3LYP/Sadlej_pVTZ for aCCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C6H14 | Hexane | -1.3 |
Most positive difference | C6H5F | Fluorobenzene | 0.8 |