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 |
---|---|---|---|---|
C3H8 | Propane | 112.4 | 112.6 | -0.2 |
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 112.9 | -0.2 |
C3F8 | perfluoropropane | 115.9 | 115.7 | 0.2 |
C10H8 | naphthalene | 119.4 | 119.0 | 0.4 |
C6H5CH2CH3 | Ethylbenzene | 111.8 | 112.3 | -0.5 |
C6H5CN | phenyl cyanide | 121.6 | 120.6 | 1.0 |
C6H5CN | phenyl cyanide | 119.0 | 119.4 | -0.4 |
C6H5CN | phenyl cyanide | 120.1 | 120.2 | -0.1 |
C6H5CN | phenyl cyanide | 120.1 | 120.2 | -0.1 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.8 | 0.8 |
CH3CH2CH2CH3 | Butane | 113.8 | 113.0 | 0.8 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.7 | 0.7 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.3 | -0.2 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.6 | -0.7 |
CH2CHCHO | Acrolein | 120.3 | 120.9 | -0.6 |
CH2CHCHO | Acrolein | 121.4 | 120.9 | 0.5 |
C2H5CN | ethyl cyanide | 111.7 | 112.2 | -0.5 |
C3H6O | 2-Propen-1-ol | 123.9 | 123.9 | 0.0 |
C6H5Cl | chlorobenzene | 120.4 | 121.1 | -0.7 |
C6H5Cl | chlorobenzene | 119.5 | 119.2 | 0.3 |
C6H5Cl | chlorobenzene | 120.4 | 120.4 | -0.0 |
C6H5Cl | chlorobenzene | 119.8 | 119.7 | 0.1 |
C6H10O | cyclohexanone | 115.3 | 115.2 | 0.1 |
C6H10O | cyclohexanone | 111.5 | 111.3 | 0.2 |
C6H10O | cyclohexanone | 110.8 | 111.4 | -0.6 |
C3H2N2 | Malononitrile | 112.5 | 112.2 | 0.3 |
C4H5N | Pyrrole | 104.7 | 107.4 | -2.7 |
C6H10 | cyclohexene | 123.3 | 123.4 | -0.1 |
C6H10 | cyclohexene | 111.6 | 111.6 | 0.0 |
C6H10 | cyclohexene | 110.3 | 110.5 | -0.2 |
CH2CHCH3 | Propene | 124.8 | 124.6 | 0.2 |
C3F6 | hexafluoropropene | 127.8 | 127.6 | 0.2 |
C5H8O | Cyclopentanone | 110.5 | 108.7 | 1.8 |
C5H8O | Cyclopentanone | 104.5 | 104.4 | 0.1 |
C5H8O | Cyclopentanone | 103.0 | 103.9 | -0.9 |
C7H8 | Norbornadiene | 107.1 | 107.0 | 0.1 |
C7H8 | Norbornadiene | 91.9 | 92.3 | -0.4 |
C7H8 | Norbornadiene | 107.6 | 107.3 | 0.3 |
C7H8 | Norbornadiene | 98.3 | 98.4 | -0.1 |
CH3CH2CHO | Propanal | 113.8 | 113.3 | 0.5 |
C4H9N | Pyrrolidine | 104.9 | 104.3 | 0.6 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.0 | 0.5 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.4 | -0.8 |
C5H8 | Cyclopentene | 106.3 | 105.4 | 0.9 |
C7H16 | heptane | 112.6 | 113.4 | -0.8 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.1 | -0.1 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.7 | 0.3 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 98.4 | -0.1 |
C12H8 | biphenylene | 115.0 | 115.6 | -0.6 |
C12H8 | biphenylene | 122.5 | 122.0 | 0.5 |
C12H8 | biphenylene | 122.5 | 122.4 | 0.1 |
C10H8 | Azulene | 109.7 | 110.1 | -0.5 |
C10H8 | Azulene | 108.4 | 108.4 | 0.0 |
C10H8 | Azulene | 106.8 | 106.6 | 0.2 |
C10H8 | Azulene | 128.4 | 127.5 | 0.9 |
C10H8 | Azulene | 128.1 | 128.8 | -0.8 |
C10H8 | Azulene | 128.7 | 128.8 | -0.2 |
C10H8 | Azulene | 129.8 | 129.8 | 0.0 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C4H4Se | selenophene | 114.6 | 114.6 | -0.0 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.9 | -0.4 |
C4H6O2 | 2,3-Butanedione | 116.3 | 116.7 | -0.4 |
C6H5F | Fluorobenzene | 123.4 | 122.5 | 0.9 |
C6H5F | Fluorobenzene | 117.9 | 118.4 | -0.5 |
C6H5F | Fluorobenzene | 120.5 | 120.4 | 0.1 |
C6H5F | Fluorobenzene | 119.8 | 119.9 | -0.1 |
C6H6 | Fulvene | 106.6 | 105.9 | 0.7 |
C6H6 | Fulvene | 107.7 | 108.0 | -0.3 |
C6H6 | Fulvene | 109.0 | 109.0 | -0.0 |
C3H8O2 | 1,3-Propanediol | 112.0 | 113.2 | -1.2 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C4H8O2 | 1,3-Dioxane | 107.7 | 108.6 | -0.9 |
C6H5CCH | phenylacetylene | 120.8 | 119.5 | 1.3 |
C6H5CCH | phenylacetylene | 119.8 | 120.1 | -0.3 |
C6H5CCH | phenylacetylene | 119.9 | 120.2 | -0.3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.3 | 0.0 |
CH2ClCH2CH3 | Propane, 1-chloro- | 113.9 | 111.3 | 2.6 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.5 | -0.4 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.4 | 0.9 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.9 | -0.8 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 120.9 | 0.2 |
C5H6 | 1,3-Cyclopentadiene | 101.0 | 102.9 | -1.9 |
CH3CHCHCH3 | 2-Butene, (Z)- | 125.4 | 127.7 | -2.3 |
C5H8 | 1,4-Pentadiene | 125.5 | 124.5 | 1.0 |
C5H8 | 1,4-Pentadiene | 108.9 | 111.8 | -2.9 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 112.8 | 0.2 |
CH3CHCHCH3 | 2-Butene, (E)- | 123.8 | 124.7 | -0.9 |
C6H8 | 1,4-Cyclohexadiene | 123.0 | 123.6 | -0.6 |
C6H6 | Benzvalene | 105.7 | 105.4 | 0.3 |
C2H3CCH | 1-Buten-3-yne | 123.1 | 123.4 | -0.3 |
C2H3CCH | 1-Buten-3-yne | 177.9 | 178.2 | -0.3 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.7 | 0.4 |
C5H8 | Ethenylcyclopropane | 126.2 | 124.5 | 1.7 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 123.8 | 0.8 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.0 | 10.6 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 177.2 | 5.5 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 110.4 | 110.7 | -0.3 |
C5H8 | Cyclobutane, methylene- | 92.0 | 91.6 | 0.4 |
C5H10 | Cyclopropane, 1,1-dimethyl- | 115.6 | 114.5 | 1.1 |
C4H6S | Thiophene, 2,5-dihydro- | 116.8 | 116.8 | -0.1 |
C3H5 | Allyl radical | 124.6 | 124.4 | 0.2 |
C3H4 | cyclopropene | 50.8 | 51.0 | -0.2 |
C3H4 | cyclopropene | 64.6 | 64.5 | 0.1 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.6 | 80.2 |
C5H6 | Cyclopropylacetylene | 119.3 | 119.7 | -0.4 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 95.1 | 95.4 | -0.3 |
C5H6 | Propellane | 63.1 | 62.8 | 0.3 |
CCD/6-31G** for aCCC
120 | ||||||||||||||||||||||||||||||||||||||||
100 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
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 | C5H8 | 1,4-Pentadiene | -2.9 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.2 |