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 |
---|---|---|---|---|
C6H6 | Benzene | 120.0 | 120.0 | 0.0 |
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 112.9 | -0.2 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.0 | 0.6 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.6 | 1.2 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.8 | 0.6 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.0 | 0.1 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.3 | -0.4 |
CH2CHCHO | Acrolein | 120.3 | 120.3 | 0.0 |
CH2CHCHO | Acrolein | 121.4 | 120.3 | 1.1 |
C2H5CN | ethyl cyanide | 111.7 | 111.8 | -0.2 |
C4H5N | Pyrrole | 104.7 | 107.3 | -2.6 |
CH2CHCH3 | Propene | 124.8 | 124.5 | 0.3 |
CH3CH2CHO | Propanal | 113.8 | 113.4 | 0.4 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.4 | 0.1 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 125.9 | -0.3 |
C4H4Se | selenophene | 114.6 | 114.6 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.4 | 0.0 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 125.3 | 127.2 | -1.9 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.2 | 0.4 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.4 | 10.2 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.5 | 3.2 |
C3H5 | Allyl radical | 124.6 | 124.2 | 0.4 |
C3H4 | cyclopropene | 50.8 | 50.9 | -0.1 |
C3H4 | cyclopropene | 64.6 | 64.6 | 0.0 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 95.1 | 95.1 | 0.0 |
C5H6 | Propellane | 63.1 | 63.2 | -0.1 |
CCSD(T)/cc-pVTZ for aCCC
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H5N | Pyrrole | -2.6 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 10.2 |