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 | 112.4 | 0.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.9 | 0.7 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.8 | 1.0 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 125.1 | 0.3 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.1 | -0.0 |
C4H5N | Pyrrole | 104.7 | 107.3 | -2.6 |
CH2CHCH3 | Propene | 124.8 | 124.7 | 0.1 |
CH3CH2CHO | Propanal | 113.8 | 113.9 | -0.1 |
C4H4Se | selenophene | 114.6 | 114.6 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.6 | -0.1 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.1 | -0.1 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.6 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.4 | 10.2 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.7 | 3.0 |
C3H4 | cyclopropene | 50.8 | 50.7 | 0.2 |
C3H4 | cyclopropene | 64.6 | 64.7 | -0.1 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 95.1 | 95.7 | -0.6 |
C5H6 | Propellane | 63.1 | 62.3 | 0.8 |
MP3=FULL/aug-cc-pVTZ for aCCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H5N | Pyrrole | -2.6 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 10.2 |