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 |
---|---|---|---|---|
CH3COCH3 | Acetone | 110.5 | 110.5 | 0.0 |
C2H6 | Ethane | 110.9 | 111.6 | -0.7 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H8 | Propane | 111.8 | 112.0 | -0.2 |
C3H8 | Propane | 110.6 | 111.2 | -0.6 |
C3H8 | Propane | 109.5 | 109.5 | 0.0 |
CH3CHO | Acetaldehyde | 117.5 | 115.1 | 2.4 |
C3H6 | Cyclopropane | 117.9 | 117.9 | -0.0 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.2 | 1.8 |
C5H12 | Pentane | 110.4 | 111.9 | -1.5 |
C6H14 | Hexane | 109.5 | 109.2 | 0.3 |
C5H5N | Pyridine | 120.7 | 120.9 | -0.2 |
C6H5F | Fluorobenzene | 120.0 | 119.3 | 0.7 |
C6H5F | Fluorobenzene | 119.9 | 119.9 | -0.0 |
CH2CCH2 | allene | 120.9 | 121.0 | -0.1 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.9 | 0.5 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.7 | -2.3 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.6 | 1.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
PBEPBE/Sadlej_pVTZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4F2 | 1,2-difluoroethane | -2.3 |
Most positive difference | CH3CHO | Acetaldehyde | 2.4 |