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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 110.7 | 110.9 | -0.2 |
CH3CH2SH | ethanethiol | 111.3 | 111.4 | -0.1 |
CH3CH2SH | ethanethiol | 110.5 | 110.4 | 0.1 |
CH3CH2SH | ethanethiol | 110.6 | 110.8 | -0.2 |
C2H5CN | ethyl cyanide | 111.1 | 110.8 | 0.4 |
C2H5CN | ethyl cyanide | 109.8 | 109.8 | 0.0 |
C2H5CN | ethyl cyanide | 110.8 | 110.8 | 0.1 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.9 | 112.1 | 0.8 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.4 | 108.6 | 3.8 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.2 | 120.0 | 1.2 |
CH2CHCH2F | Allyl Fluoride | 120.9 | 120.8 | 0.1 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.1 | -2.0 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 120.6 | -1.6 |
CH2CHCH2F | Allyl Fluoride | 111.1 | 110.8 | 0.3 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.1 | -1.9 |
CH2CHCH2F | Allyl Fluoride | 121.5 | 118.1 | 3.4 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 110.8 | 8.2 |
CH2CHCH2F | Allyl Fluoride | 105.2 | 107.7 | -2.4 |
QCISD/aug-cc-pVTZ for aCCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -2.4 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 8.2 |