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 |
---|---|---|---|---|
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.0 | -0.3 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.0 | 0.6 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.3 | -0.4 |
CH2CHCHO | Acrolein | 120.3 | 120.5 | -0.2 |
CH2CHCHO | Acrolein | 121.4 | 120.5 | 0.9 |
C2H5CN | ethyl cyanide | 111.7 | 111.9 | -0.2 |
C3H6O | 2-Propen-1-ol | 123.9 | 123.8 | 0.1 |
CH2CHCH3 | Propene | 124.8 | 124.7 | 0.1 |
CH3CH2CHO | Propanal | 113.8 | 113.7 | 0.1 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.6 | -0.1 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.2 | -0.1 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.6 | 0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.8 | -0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 120.9 | 0.2 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 125.3 | 127.4 | -2.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.2 | -0.2 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.1 | 1.0 |
C5H8 | Ethenylcyclopropane | 126.2 | 124.9 | 1.3 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.6 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.4 | 10.2 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.7 | 3.0 |
C3H5 | Allyl radical | 124.6 | 124.5 | 0.1 |
C3H4 | cyclopropene | 50.8 | 50.7 | 0.1 |
C3H4 | cyclopropene | 64.6 | 64.6 | -0.1 |
C3H4O | Cyclopropanone | 57.7 | 57.6 | 0.1 |
C3H4O | Cyclopropanone | 64.6 | 64.9 | -0.3 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.6 | 80.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.2 | -0.6 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.5 | -0.0 |
CCD/aug-cc-pVTZ for aCCC
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCHCH3 | 2-Butene, 1-chloro- | -2.1 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.2 |