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 |
---|---|---|---|---|
CH3CH(NH2)COOH | Alanine | 111.6 | 109.6 | 2.0 |
CH3COCH3 | Acetone | 116.0 | 114.0 | 2.0 |
C6H6 | Benzene | 120.0 | 120.0 | 0.0 |
C3H8 | Propane | 112.4 | 111.6 | 0.8 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 112.8 | -0.1 |
C3F8 | perfluoropropane | 115.9 | 113.5 | 2.4 |
C10H8 | naphthalene | 119.4 | 118.9 | 0.5 |
C6H5CH2CH3 | Ethylbenzene | 111.8 | 110.7 | 1.1 |
C6H5CN | phenyl cyanide | 121.6 | 119.8 | 1.8 |
C6H5CN | phenyl cyanide | 119.0 | 119.8 | -0.8 |
C6H5CN | phenyl cyanide | 120.1 | 120.3 | -0.2 |
C6H5CN | phenyl cyanide | 120.1 | 120.0 | 0.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.0 | 0.6 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.1 | 1.7 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.7 | 0.7 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 111.2 | 0.9 |
CHCCH2CH3 | 1-Butyne | 111.9 | 111.8 | 0.1 |
CH2CHCHO | Acrolein | 120.3 | 120.4 | -0.1 |
CH2CHCHO | Acrolein | 121.4 | 120.4 | 1.0 |
C2H5CN | ethyl cyanide | 111.7 | 111.8 | -0.1 |
C3H6O | 2-Propen-1-ol | 123.9 | 124.4 | -0.5 |
C4H2O3 | Maleic Anhydride | 107.8 | 109.1 | -1.3 |
C6H5Br | bromobenzene | 117.4 | 121.2 | -3.8 |
C6H10O | cyclohexanone | 115.3 | 112.9 | 2.4 |
C6H10O | cyclohexanone | 111.5 | 110.4 | 1.1 |
C6H10O | cyclohexanone | 110.8 | 110.5 | 0.3 |
C3H2N2 | Malononitrile | 112.5 | 112.4 | 0.1 |
C4H5N | Pyrrole | 104.7 | 107.7 | -3.0 |
C4H4O | Furan | 106.1 | 107.0 | -0.9 |
C6H12 | Cyclohexane | 111.3 | 110.6 | 0.6 |
CH2CHCH3 | Propene | 124.8 | 124.6 | 0.2 |
C3F6 | hexafluoropropene | 127.8 | 124.2 | 3.6 |
C5H8O | Cyclopentanone | 110.5 | 107.5 | 3.0 |
C5H8O | Cyclopentanone | 104.5 | 105.0 | -0.5 |
C5H8O | Cyclopentanone | 103.0 | 103.4 | -0.4 |
C7H8 | Norbornadiene | 107.1 | 107.3 | -0.2 |
C7H8 | Norbornadiene | 91.9 | 92.4 | -0.5 |
C7H8 | Norbornadiene | 107.6 | 106.2 | 1.4 |
C7H8 | Norbornadiene | 98.3 | 98.4 | -0.1 |
CH3CH2CHO | Propanal | 113.8 | 111.6 | 2.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 124.3 | -0.8 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.2 | -0.6 |
C7H16 | heptane | 112.6 | 112.7 | -0.1 |
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 | 97.4 | 0.9 |
C12H8 | biphenylene | 115.0 | 115.9 | -0.9 |
C12H8 | biphenylene | 122.5 | 121.9 | 0.6 |
C12H8 | biphenylene | 122.5 | 122.2 | 0.3 |
C10H8 | Azulene | 109.7 | 109.9 | -0.2 |
C10H8 | Azulene | 108.4 | 108.6 | -0.2 |
C10H8 | Azulene | 106.8 | 106.5 | 0.3 |
C10H8 | Azulene | 128.4 | 127.4 | 0.9 |
C10H8 | Azulene | 128.1 | 128.8 | -0.7 |
C10H8 | Azulene | 128.7 | 128.8 | -0.1 |
C10H8 | Azulene | 129.8 | 130.0 | -0.1 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C7H12 | Norbornane | 102.0 | 101.7 | 0.3 |
C7H12 | Norbornane | 93.4 | 94.7 | -1.3 |
C7H12 | Norbornane | 102.7 | 103.2 | -0.5 |
C7H12 | Norbornane | 109.0 | 107.3 | 1.7 |
C4H4Se | selenophene | 114.6 | 114.9 | -0.3 |
C6F6 | hexafluorobenzene | 120.0 | 120.0 | 0.0 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 112.5 | 1.0 |
C6H6 | Fulvene | 106.6 | 106.3 | 0.4 |
C6H6 | Fulvene | 107.7 | 107.8 | -0.1 |
C6H6 | Fulvene | 109.0 | 109.0 | -0.1 |
C3H8O2 | 1,3-Propanediol | 112.0 | 110.9 | 1.1 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C4H8O2 | 1,3-Dioxane | 107.7 | 108.5 | -0.8 |
C6H5CCH | phenylacetylene | 120.8 | 119.2 | 1.6 |
C6H5CCH | phenylacetylene | 119.8 | 120.2 | -0.4 |
C6H5CCH | phenylacetylene | 119.9 | 120.3 | -0.4 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 112.7 | -1.4 |
CH2ClCH2CH3 | Propane, 1-chloro- | 113.9 | 112.7 | 1.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.3 | -0.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.6 | 0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.9 | -0.8 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 120.9 | 0.2 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.7 | -0.7 |
C6H6 | Benzvalene | 105.7 | 106.0 | -0.3 |
C4F6 | perfluorobutadiene | 125.8 | 124.4 | 1.4 |
C5H8 | Ethenylcyclopropane | 120.1 | 118.3 | 1.8 |
C5H8 | Ethenylcyclopropane | 126.2 | 125.4 | 0.8 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 121.1 | 3.5 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 110.5 | 11.1 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.4 | 3.3 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 110.4 | 111.2 | -0.8 |
C3H5 | Allyl radical | 124.6 | 124.8 | -0.2 |
C3H4 | cyclopropene | 50.8 | 50.4 | 0.4 |
C3H4 | cyclopropene | 64.6 | 64.8 | -0.2 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.9 | 79.9 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 95.1 | 93.7 | 1.4 |
C5H6 | Propellane | 63.1 | 65.2 | -2.1 |
PBEPBE/3-21G* for aCCC
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 | C6H5Br | bromobenzene | -3.8 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 79.9 |