Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CF2CCl2 | difluorodichloroethylene | 124.0 | 124.1 | -0.1 |
C3F6 | hexafluoropropene | 123.9 | 122.6 | 1.3 |
C3F6 | hexafluoropropene | 120.0 | 127.0 | -7.0 |
C3F6 | hexafluoropropene | 110.3 | 111.7 | -1.4 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 108.3 | -0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 110.0 | 110.2 | -0.2 |
F2CCCF2 | tetrafluoroallene | 125.8 | 125.2 | 0.6 |
C2H4F2 | 1,2-difluoroethane | 107.4 | 108.4 | -1.0 |
C2H4F2 | 1,2-difluoroethane | 110.6 | 110.4 | 0.2 |
CH2CHCH2F | Allyl Fluoride | 111.7 | 111.4 | 0.3 |
CH2CHCH2F | Allyl Fluoride | 110.9 | 121.1 | -10.2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 123.0 | -1.3 |
MP3=FULL/cc-pVDZ for aCCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-11 | -10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -10.2 |
Most positive difference | C3F6 | hexafluoropropene | 1.3 |