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 |
---|---|---|---|---|
C2H5CN | ethyl cyanide | 111.1 | 111.0 | 0.2 |
C2H5CN | ethyl cyanide | 109.8 | 109.9 | -0.0 |
C2H5CN | ethyl cyanide | 110.8 | 110.7 | 0.1 |
CH2ClCHO | chloroacetaldehyde | 112.4 | 115.1 | -2.7 |
CH2ClCHO | chloroacetaldehyde | 110.3 | 109.4 | 0.9 |
C10H8 | Azulene | 125.1 | 125.1 | 0.0 |
C10H8 | Azulene | 125.2 | 125.0 | 0.2 |
C10H8 | Azulene | 116.5 | 115.1 | 1.3 |
C10H8 | Azulene | 115.5 | 115.7 | -0.2 |
C10H8 | Azulene | 115.1 | 115.0 | 0.1 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.2 | 120.0 | 1.2 |
C6H6 | Benzvalene | 133.7 | 133.9 | -0.2 |
C6H6 | Benzvalene | 135.3 | 135.2 | 0.1 |
C6H6 | Benzvalene | 119.8 | 120.2 | -0.4 |
C6H6 | Benzvalene | 124.2 | 123.8 | 0.4 |
C6H6 | Benzvalene | 125.4 | 125.7 | -0.3 |
C6H6 | Benzvalene | 128.9 | 128.9 | 0.0 |
CH2CHCH2F | Allyl Fluoride | 120.9 | 121.3 | -0.3 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 120.3 | -1.2 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 121.1 | -2.1 |
CH2CHCH2F | Allyl Fluoride | 111.1 | 110.6 | 0.4 |
CH2CHCH2F | Allyl Fluoride | 119.2 | 120.3 | -1.1 |
CH2CHCH2F | Allyl Fluoride | 121.5 | 118.4 | 3.1 |
CH2CHCH2F | Allyl Fluoride | 119.0 | 110.6 | 8.4 |
CH2CHCH2F | Allyl Fluoride | 105.2 | 108.3 | -3.1 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.4 | 108.4 | 4.0 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 112.9 | 111.8 | 1.1 |
CH3CH2SH | ethanethiol | 110.6 | 110.8 | -0.2 |
CH3CH2SH | ethanethiol | 110.5 | 110.5 | -0.0 |
CH3CH2SH | ethanethiol | 111.3 | 111.6 | -0.3 |
CH3CH2SH | ethanethiol | 110.7 | 110.9 | -0.2 |
M06-2X/cc-pVDZ for aCCH
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -3.1 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 8.4 |