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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.7 | -0.8 |
C2H4 | Ethylene | 121.2 | 121.7 | -0.5 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H8 | Propane | 111.8 | 112.4 | -0.6 |
C3H8 | Propane | 110.6 | 110.9 | -0.3 |
C3H8 | Propane | 109.5 | 109.8 | -0.2 |
CH3CN | Acetonitrile | 109.4 | 110.5 | -1.1 |
C3H6 | Cyclopropane | 117.9 | 118.1 | -0.2 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.6 | -0.6 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.0 | 2.0 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 115.8 | 1.3 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.9 | -0.6 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.9 | -0.8 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 110.0 | -0.5 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.5 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.3 | -0.1 |
CH2FCH2CH3 | 1-Fluoropropane | 111.6 | 111.0 | 0.6 |
CH2FCH2CH3 | 1-Fluoropropane | 109.0 | 108.8 | 0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 110.4 | 110.8 | -0.4 |
CH2FCH2CH3 | 1-Fluoropropane | 111.4 | 111.6 | -0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 111.0 | 111.3 | -0.3 |
C3H5 | Allyl radical | 120.9 | 121.7 | -0.8 |
C3H5 | Allyl radical | 117.7 | 117.7 | 0.0 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.2 | 120.5 | -1.3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.3 | 122.8 | -3.5 |
C2H3 | vinyl | 137.3 | 140.0 | -2.7 |
C2H3 | vinyl | 121.5 | 121.9 | -0.4 |
C5H6 | Propellane | 116.9 | 117.1 | -0.2 |
LSDA/6-311+G(3df,2p) for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2ClF | 1-chloro-1-fluoroethylene | -3.5 |
Most positive difference | CH3CH2CH2CH3 | Butane | 2.0 |