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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.1 | -0.2 |
C2H4 | Ethylene | 121.2 | 121.6 | -0.4 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C2H5Br | Ethyl bromide | 112.2 | 112.2 | -0.0 |
C2H5Br | Ethyl bromide | 110.0 | 109.0 | 1.0 |
CH3CCH | propyne | 110.6 | 110.5 | 0.1 |
CH2CHF | Ethene, fluoro- | 120.9 | 119.2 | 1.7 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.5 | -2.5 |
CH2CHF | Ethene, fluoro- | 129.2 | 127.0 | 2.2 |
CH3CN | Acetonitrile | 109.4 | 109.8 | -0.3 |
CH3CHO | Acetaldehyde | 117.5 | 115.8 | 1.7 |
CH3CH2SH | ethanethiol | 110.2 | 104.8 | 5.4 |
CH3CH2SH | ethanethiol | 109.7 | 110.2 | -0.5 |
CH3CH2SH | ethanethiol | 110.6 | 111.0 | -0.4 |
C3H6 | Cyclopropane | 117.9 | 117.9 | -0.0 |
C2H4O | Ethylene oxide | 119.1 | 119.6 | -0.5 |
CH3CHF2 | Ethane, 1,1-difluoro- | 111.0 | 109.0 | 2.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.3 | -0.3 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.0 | 2.0 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 116.2 | 0.9 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.6 | -0.3 |
CH2CHCHO | Acrolein | 114.7 | 115.5 | -0.8 |
CH2CHCHO | Acrolein | 115.5 | 115.5 | -0.0 |
CH2CHCHO | Acrolein | 122.4 | 122.4 | -0.0 |
CH2CHCHO | Acrolein | 121.0 | 122.4 | -1.4 |
CH2CHCHO | Acrolein | 122.2 | 122.0 | 0.2 |
CH2CHCHO | Acrolein | 118.5 | 122.0 | -3.5 |
CH2CHCHO | Acrolein | 119.8 | 121.0 | -1.2 |
CH2CHCHO | Acrolein | 121.6 | 121.0 | 0.6 |
CH2CHCHO | Acrolein | 117.3 | 116.9 | 0.4 |
CH2CHCHO | Acrolein | 117.6 | 116.9 | 0.7 |
C2H2O2 | Ethanedial | 112.2 | 115.8 | -3.6 |
CH3CH2CHO | Propanal | 110.3 | 110.7 | -0.4 |
CH3CH2CHO | Propanal | 111.9 | 107.0 | 4.9 |
CH3CH2CHO | Propanal | 115.1 | 115.5 | -0.4 |
CH3CH2CHO | Propanal | 111.7 | 110.3 | 1.4 |
CH3CH2CHO | Propanal | 106.8 | 111.6 | -4.8 |
C4H4Se | selenophene | 122.9 | 122.9 | -0.0 |
C2H2N2O | Furazan | 130.2 | 129.9 | 0.2 |
C2H4S | Thiirane | 117.9 | 118.0 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.4 | -0.3 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 110.0 | -0.5 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.0 | 0.5 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.7 | -0.5 |
CH(CN)3 | tricyanomethane | 106.6 | 107.8 | -1.2 |
CH2CCH2 | allene | 120.9 | 121.1 | -0.2 |
CH2CO | Ketene | 118.7 | 119.3 | -0.6 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 109.8 | 1.6 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 111.0 | -2.6 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 110.1 | 1.2 |
CH2ClCCCl | 1,3-dichloropropyne | 108.8 | 110.6 | -1.8 |
C3H5 | Allyl radical | 120.9 | 121.5 | -0.6 |
C3H5 | Allyl radical | 117.7 | 117.9 | -0.2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.2 | 120.2 | -1.0 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.3 | 121.7 | -2.5 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 149.7 | 0.1 |
C3H4 | cyclopropene | 145.6 | 145.8 | -0.3 |
C3H4 | cyclopropene | 119.2 | 119.5 | -0.3 |
H2CCCCH2 | Butatriene | 121.5 | 121.2 | 0.3 |
C5H6 | Propellane | 116.9 | 117.2 | -0.3 |
CCSD(T)/6-31+G** for aHCC
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2CHO | Propanal | -4.8 |
Most positive difference | CH3CH2SH | ethanethiol | 5.4 |