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 | 110.6 | 0.1 |
CH3CH2SH | ethanethiol | 111.3 | 111.2 | 0.1 |
CH3CH2SH | ethanethiol | 110.5 | 110.5 | 0.0 |
CH3CH2SH | ethanethiol | 110.6 | 111.1 | -0.4 |
C2H5CN | ethyl cyanide | 111.1 | 110.6 | 0.6 |
C2H5CN | ethyl cyanide | 109.8 | 109.8 | 0.0 |
C2H5CN | ethyl cyanide | 110.8 | 111.0 | -0.1 |
CH2ClCHO | chloroacetaldehyde | 112.4 | 115.3 | -2.9 |
CH2ClCHO | chloroacetaldehyde | 110.3 | 109.2 | 1.1 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.9 | 111.4 | 1.5 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.4 | 109.2 | 3.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.2 | 120.1 | 1.1 |
CH2CHCH2F | Allyl Fluoride | 120.9 | 121.1 | -0.2 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.4 | -2.2 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 120.5 | -1.5 |
CH2CHCH2F | Allyl Fluoride | 111.1 | 110.8 | 0.2 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 121.4 | -2.1 |
CH2CHCH2F | Allyl Fluoride | 121.5 | 117.6 | 3.9 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 110.8 | 8.2 |
CH2CHCH2F | Allyl Fluoride | 105.2 | 107.5 | -2.3 |
B3LYP/Def2TZVPP 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 | CH2ClCHO | chloroacetaldehyde | -2.9 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 8.2 |