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 | 111.6 | 0.8 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.8 | -1.1 |
C10H8 | naphthalene | 119.4 | 119.0 | 0.4 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 122.1 | -0.5 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.1 | 1.7 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.6 | 0.8 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 111.2 | 0.9 |
CHCCH2CH3 | 1-Butyne | 111.9 | 111.8 | 0.1 |
CH2CHCHO | Acrolein | 120.3 | 120.6 | -0.3 |
CH2CHCHO | Acrolein | 121.4 | 120.6 | 0.8 |
C3H2N2 | Malononitrile | 112.5 | 111.7 | 0.8 |
C4H5N | Pyrrole | 104.7 | 107.6 | -2.9 |
C6H12 | Cyclohexane | 111.3 | 110.7 | 0.6 |
CH2CHCH3 | Propene | 124.8 | 124.4 | 0.4 |
C3F6 | hexafluoropropene | 127.8 | 125.0 | 2.8 |
C5H8O | Cyclopentanone | 110.5 | 108.0 | 2.5 |
C5H8O | Cyclopentanone | 104.5 | 104.6 | -0.1 |
C5H8O | Cyclopentanone | 103.0 | 103.8 | -0.8 |
C7H8 | Norbornadiene | 107.1 | 107.4 | -0.3 |
C7H8 | Norbornadiene | 91.9 | 92.4 | -0.5 |
C7H8 | Norbornadiene | 107.6 | 106.1 | 1.5 |
C7H8 | Norbornadiene | 98.3 | 98.3 | -0.0 |
CH3CH2CHO | Propanal | 113.8 | 111.1 | 2.7 |
C7H16 | heptane | 112.6 | 112.6 | -0.0 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.0 | -0.0 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.9 | 0.1 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 97.2 | 1.1 |
C12H8 | biphenylene | 115.0 | 115.8 | -0.8 |
C12H8 | biphenylene | 122.5 | 121.9 | 0.6 |
C12H8 | biphenylene | 122.5 | 122.3 | 0.2 |
C10H8 | Azulene | 109.7 | 109.9 | -0.2 |
C10H8 | Azulene | 108.4 | 108.8 | -0.4 |
C10H8 | Azulene | 106.8 | 106.2 | 0.5 |
C10H8 | Azulene | 128.4 | 127.4 | 1.0 |
C10H8 | Azulene | 128.1 | 128.7 | -0.7 |
C10H8 | Azulene | 128.7 | 129.0 | -0.3 |
C10H8 | Azulene | 129.8 | 129.9 | -0.1 |
C4H4Se | selenophene | 114.6 | 115.0 | -0.4 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.0 | 0.5 |
C4H6O2 | 2,3-Butanedione | 116.3 | 114.6 | 1.7 |
CH2FCH2CH3 | 1-Fluoropropane | 110.6 | 111.0 | -0.4 |
C6H5F | Fluorobenzene | 123.4 | 121.4 | 2.0 |
C6H5F | Fluorobenzene | 117.9 | 119.2 | -1.3 |
C6H5F | Fluorobenzene | 120.5 | 120.2 | 0.3 |
C6H5F | Fluorobenzene | 119.8 | 119.7 | 0.1 |
C6H6 | Fulvene | 106.6 | 105.5 | 1.1 |
C6H6 | Fulvene | 107.7 | 108.4 | -0.6 |
C6H6 | Fulvene | 109.0 | 108.9 | 0.1 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 112.8 | -1.5 |
CH2ClCH2CH3 | Propane, 1-chloro- | 113.9 | 112.8 | 1.1 |
CH3CHCHCH3 | 2-Butene, (Z)- | 125.4 | 127.3 | -1.9 |
C5H8 | 1,4-Pentadiene | 125.5 | 124.3 | 1.2 |
C5H8 | 1,4-Pentadiene | 108.9 | 110.5 | -1.6 |
CH3CHCHCH3 | 2-Butene, (E)- | 123.8 | 124.5 | -0.7 |
C6H6 | Benzvalene | 105.7 | 106.1 | -0.4 |
C4F6 | perfluorobutadiene | 125.8 | 125.0 | 0.8 |
C5H8 | Ethenylcyclopropane | 120.1 | 118.4 | 1.7 |
C5H8 | Ethenylcyclopropane | 126.2 | 125.0 | 1.2 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 121.4 | 3.2 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 109.7 | 11.9 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 178.0 | 4.7 |
C3H5 | Allyl radical | 124.6 | 124.6 | -0.0 |
C3H4 | cyclopropene | 50.8 | 50.0 | 0.8 |
C3H4 | cyclopropene | 64.6 | 65.0 | -0.4 |
C5H6 | Propellane | 95.1 | 92.7 | 2.4 |
C5H6 | Propellane | 63.1 | 66.6 | -3.5 |
MP4/3-21G for aCCC
45 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H6 | Propellane | -3.5 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 11.9 |