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 | 110.4 | 0.3 |
CH3CH2SH | ethanethiol | 111.3 | 110.8 | 0.5 |
CH3CH2SH | ethanethiol | 110.5 | 110.2 | 0.3 |
CH3CH2SH | ethanethiol | 110.6 | 111.1 | -0.5 |
C2H5CN | ethyl cyanide | 111.1 | 110.7 | 0.4 |
C2H5CN | ethyl cyanide | 109.8 | 109.7 | 0.1 |
C2H5CN | ethyl cyanide | 110.8 | 110.8 | 0.1 |
CH2ClCHO | chloroacetaldehyde | 112.4 | 116.2 | -3.8 |
CH2ClCHO | chloroacetaldehyde | 110.3 | 109.1 | 1.2 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.9 | 112.7 | 0.2 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.4 | 108.4 | 4.0 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.2 | 120.1 | 1.1 |
C6H6 | Benzvalene | 133.7 | 134.1 | -0.4 |
C6H6 | Benzvalene | 135.3 | 135.2 | 0.1 |
C6H6 | Benzvalene | 119.8 | 120.4 | -0.6 |
C6H6 | Benzvalene | 124.2 | 123.5 | 0.7 |
C6H6 | Benzvalene | 125.4 | 125.7 | -0.3 |
C6H6 | Benzvalene | 128.9 | 129.0 | -0.1 |
CH2CHCH2F | Allyl Fluoride | 120.9 | 109.7 | 11.3 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.6 | -2.4 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 116.9 | 2.1 |
CH2CHCH2F | Allyl Fluoride | 111.1 | 120.8 | -9.7 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.6 | -2.4 |
CH2CHCH2F | Allyl Fluoride | 121.5 | 121.5 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 120.8 | -1.8 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 111.6 | -4.2 |
CH2CHCH2F | Allyl Fluoride | 105.2 | 111.9 | -6.7 |
CCD/6-31+G** for aCCH
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -9.7 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 11.3 |