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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 113.8 | 110.3 | 3.5 |
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H8 | Propane | 111.8 | 111.6 | 0.2 |
C3H8 | Propane | 110.6 | 110.9 | -0.3 |
C3H8 | Propane | 109.5 | 109.5 | 0.0 |
CH3CCH | propyne | 110.6 | 110.6 | 0.0 |
CH3CN | Acetonitrile | 109.4 | 109.9 | -0.4 |
CH3CHO | Acetaldehyde | 117.5 | 115.6 | 1.9 |
CH3CH2SH | ethanethiol | 110.2 | 110.5 | -0.3 |
CH3CH2SH | ethanethiol | 109.7 | 110.9 | -1.2 |
CH3CH2SH | ethanethiol | 110.6 | 110.2 | 0.4 |
C3H6 | Cyclopropane | 117.9 | 117.8 | 0.1 |
C2H4O | Ethylene oxide | 119.1 | 119.4 | -0.3 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.4 | -0.4 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.1 | 1.9 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 116.2 | 0.9 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.7 | -0.4 |
C4H5N | Pyrrole | 127.1 | 127.0 | 0.1 |
C4H5N | Pyrrole | 130.8 | 131.0 | -0.2 |
C4H5N | Pyrrole | 128.2 | 125.7 | 2.5 |
CH3CH2CHO | Propanal | 110.3 | 110.8 | -0.5 |
CH3CH2CHO | Propanal | 111.9 | 107.0 | 4.9 |
CH3CH2CHO | Propanal | 115.1 | 115.3 | -0.2 |
CH3CH2CHO | Propanal | 111.7 | 110.6 | 1.1 |
CH3CH2CHO | Propanal | 106.8 | 111.7 | -4.9 |
C4H4Se | selenophene | 122.9 | 122.8 | 0.1 |
C3H3NO | Isoxazole | 133.4 | 111.7 | 21.7 |
C2H2N2O | Furazan | 130.2 | 130.7 | -0.5 |
C2H4S | Thiirane | 117.9 | 117.9 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.4 | -0.4 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 110.1 | -0.7 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.2 | 0.3 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.2 | 0.0 |
CH(CN)3 | tricyanomethane | 106.6 | 107.8 | -1.2 |
CH2CO | Ketene | 118.7 | 119.0 | -0.3 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 111.7 | 110.6 | 1.1 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.3 | 1.1 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.5 | -2.1 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.7 | 1.6 |
CH2ClCCCl | 1,3-dichloropropyne | 108.8 | 110.8 | -2.0 |
C3H5 | Allyl radical | 120.9 | 121.5 | -0.6 |
C3H5 | Allyl radical | 117.7 | 117.8 | -0.1 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.2 | 120.2 | -1.1 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.3 | 122.6 | -3.3 |
C2H3 | vinyl | 137.3 | 137.6 | -0.3 |
C2H3 | vinyl | 121.5 | 121.1 | 0.4 |
C3H4 | cyclopropene | 149.9 | 149.9 | -0.1 |
C3H4 | cyclopropene | 145.6 | 145.4 | 0.2 |
C3H4 | cyclopropene | 119.2 | 119.4 | -0.2 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.0 | 4.4 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.5 | -0.3 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.7 | 0.4 |
C5H6 | Propellane | 116.9 | 117.2 | -0.3 |
MP3/6-311+G(3df,2p) for aHCC
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | 55 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2CHO | Propanal | -4.9 |
Most positive difference | C3H3NO | Isoxazole | 21.7 |