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 |
---|---|---|---|---|
C3H8 | Propane | 112.4 | 111.6 | 0.8 |
C10H8 | naphthalene | 119.4 | 119.0 | 0.4 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.9 | -0.3 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.2 | 1.6 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.6 | 0.8 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 111.2 | 0.9 |
C4H5N | Pyrrole | 104.7 | 107.5 | -2.8 |
CH2CHCH3 | Propene | 124.8 | 124.4 | 0.4 |
C3F6 | hexafluoropropene | 127.8 | 125.2 | 2.6 |
CH3CH2CHO | Propanal | 113.8 | 111.3 | 2.5 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.2 | -0.2 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.6 | 0.4 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 97.2 | 1.1 |
C4H4Se | selenophene | 114.6 | 114.9 | -0.3 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.0 | 0.5 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 114.9 | -1.9 |
C6H6 | Benzvalene | 105.7 | 106.1 | -0.4 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 121.6 | 3.0 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 109.7 | 11.9 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 178.1 | 4.6 |
C3H4 | cyclopropene | 50.8 | 49.9 | 0.9 |
C3H4 | cyclopropene | 64.6 | 65.0 | -0.5 |
C5H6 | Propellane | 95.1 | 93.6 | 1.5 |
C5H6 | Propellane | 63.1 | 65.4 | -2.3 |
MP3=FULL/3-21G for aCCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H5N | Pyrrole | -2.8 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 11.9 |