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 |
---|---|---|---|---|
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.8 | 0.8 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.9 | 0.9 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.7 | 0.7 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.2 | -0.1 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.5 | -0.6 |
CH2CHCHO | Acrolein | 120.3 | 120.5 | -0.2 |
CH2CHCHO | Acrolein | 121.4 | 120.5 | 0.9 |
C2H5CN | ethyl cyanide | 111.7 | 112.2 | -0.5 |
C4H5N | Pyrrole | 104.7 | 107.4 | -2.7 |
CH2CHCH3 | Propene | 124.8 | 124.5 | 0.3 |
C3F6 | hexafluoropropene | 127.8 | 128.0 | -0.2 |
C5H8O | Cyclopentanone | 110.5 | 108.8 | 1.7 |
C5H8O | Cyclopentanone | 104.5 | 104.3 | 0.2 |
C5H8O | Cyclopentanone | 103.0 | 103.8 | -0.8 |
CH3CH2CHO | Propanal | 113.8 | 113.7 | 0.1 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.1 | 0.4 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.4 | -0.8 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.9 | 0.1 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.1 | -0.1 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 98.5 | -0.2 |
C12H8 | biphenylene | 115.0 | 115.6 | -0.6 |
C12H8 | biphenylene | 122.5 | 122.0 | 0.5 |
C12H8 | biphenylene | 122.5 | 122.4 | 0.1 |
C4H4Se | selenophene | 114.6 | 114.4 | 0.2 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 114.2 | -0.7 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C6H6 | Benzvalene | 105.7 | 105.3 | 0.4 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.5 | 0.6 |
C5H8 | Ethenylcyclopropane | 126.2 | 124.5 | 1.7 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.5 | 0.0 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.0 | 10.6 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 176.3 | 6.4 |
C3H4 | cyclopropene | 50.8 | 51.1 | -0.3 |
C3H4 | cyclopropene | 64.6 | 64.4 | 0.1 |
C5H6 | Propellane | 95.1 | 95.1 | 0.0 |
C5H6 | Propellane | 63.1 | 63.2 | -0.1 |
QCISD(T)=FULL/6-31+G** for aCCC
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-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H5N | Pyrrole | -2.7 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 10.6 |