Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.7 | -1.0 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 114.4 | 115.0 | -0.6 |
CHCCH2CH3 | 1-Butyne | 111.9 | 113.3 | -1.4 |
CH2CHCHO | Acrolein | 120.3 | 121.1 | -0.8 |
CH2CHCHO | Acrolein | 121.4 | 121.1 | 0.3 |
C3H6O | 2-Propen-1-ol | 123.9 | 124.3 | -0.4 |
C4H5N | Pyrrole | 104.7 | 107.4 | -2.7 |
C4H4O | Furan | 106.1 | 106.2 | -0.1 |
C4H4S | Thiophene | 112.4 | 112.7 | -0.3 |
C5H5N | Pyridine | 118.6 | 118.5 | 0.1 |
C5H5N | Pyridine | 118.1 | 118.5 | -0.4 |
CH2CHCH3 | Propene | 124.8 | 125.2 | -0.4 |
C3F6 | hexafluoropropene | 127.8 | 127.9 | -0.1 |
C3H6S | Thietane | 95.6 | 96.5 | -0.9 |
C4H4Se | selenophene | 114.6 | 114.6 | -0.0 |
C4H4N2 | Pyridazine | 117.0 | 116.9 | 0.1 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 114.5 | -1.0 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C5H8 | 1,4-Pentadiene | 125.5 | 125.1 | 0.4 |
C5H8 | 1,4-Pentadiene | 108.9 | 112.4 | -3.5 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 123.7 | -2.0 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.7 | 3.0 |
C3H4 | cyclopropene | 50.8 | 50.8 | 0.1 |
C3H4 | cyclopropene | 64.6 | 64.6 | -0.0 |
C4H6 | Methylenecyclopropane | 58.1 | 58.3 | -0.3 |
C4H6 | Methylenecyclopropane | 148.1 | 148.3 | -0.3 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
C4H6 | Methylenecyclopropane | 63.9 | 63.4 | 0.5 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.6 | 80.2 |
C4H6S | Thiophene, 2,5-dihydro- | 116.8 | 117.2 | -0.5 |
C4H6 | Cyclobutene | 85.8 | 85.6 | 0.2 |
C4H6 | Cyclobutene | 94.2 | 94.4 | -0.2 |
C3H7N | Cyclopropylamine | 60.0 | 59.9 | 0.1 |
C5H8 | Ethenylcyclopropane | 126.2 | 125.3 | 0.9 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.9 | 0.2 |
C6H6 | Benzvalene | 105.7 | 105.5 | 0.2 |
C6H8 | 1,4-Cyclohexadiene | 123.0 | 123.6 | -0.6 |
C5H6S | Thiophene, 3-methyl- | 123.0 | 123.9 | -0.9 |
C5H8 | 1,2-Butadiene, 3-methyl- | 121.8 | 121.7 | 0.1 |
C5H8 | 1,2-Butadiene, 3-methyl- | 116.4 | 116.5 | -0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.9 | -0.9 |
C5H6 | 1,3-Cyclopentadiene | 101.0 | 103.3 | -2.3 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 121.0 | 0.1 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.7 | -0.6 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.7 | 0.6 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.2 | -0.1 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C10H8 | Azulene | 129.8 | 129.8 | 0.0 |
C10H8 | Azulene | 128.7 | 128.7 | 0.0 |
C10H8 | Azulene | 128.1 | 129.1 | -1.0 |
C10H8 | Azulene | 128.4 | 127.4 | 1.0 |
C10H8 | Azulene | 106.8 | 106.6 | 0.2 |
C10H8 | Azulene | 108.4 | 108.5 | -0.1 |
C10H8 | Azulene | 109.7 | 109.9 | -0.2 |
C12H8 | biphenylene | 122.5 | 122.3 | 0.2 |
C12H8 | biphenylene | 122.5 | 121.9 | 0.6 |
C12H8 | biphenylene | 115.0 | 115.8 | -0.8 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 98.6 | -0.3 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.7 | 0.3 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.1 | -0.1 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 127.2 | -1.6 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.9 | -0.4 |
C4H9N | Pyrrolidine | 104.9 | 104.5 | 0.4 |
CH3CH2CHO | Propanal | 113.8 | 114.7 | -0.9 |
C5H8O | Cyclopentanone | 103.0 | 104.1 | -1.1 |
C5H8O | Cyclopentanone | 104.5 | 104.9 | -0.4 |
C5H8O | Cyclopentanone | 110.5 | 108.6 | 1.9 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 122.4 | 122.2 | 0.2 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 115.3 | 115.7 | -0.4 |
C5H11N | Piperidine | 109.3 | 110.7 | -1.4 |
C5H11N | Piperidine | 112.8 | 110.9 | 1.9 |
C3H3N | acrylonitrile | 122.6 | 123.0 | -0.4 |
C2H5CN | ethyl cyanide | 111.7 | 112.7 | -1.0 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.9 | -0.8 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 125.5 | -0.1 |
CH3CH2CH2CH3 | Butane | 113.8 | 113.3 | 0.5 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.0 | 0.6 |
C10H8 | naphthalene | 119.4 | 118.9 | 0.5 |
C5H8 | 1,3-Butadiene, 2-methyl- | 121.0 | 121.6 | -0.6 |
C5H8 | 1,3-Butadiene, 2-methyl- | 127.3 | 126.1 | 1.2 |
C5H8 | 1,3-Butadiene, 2-methyl- | 121.4 | 119.7 | 1.7 |
C3H8 | Propane | 112.4 | 113.0 | -0.6 |
C6H6 | Benzene | 120.0 | 120.0 | -0.0 |
CH3COCH3 | Acetone | 116.0 | 116.8 | -0.8 |
C5H6 | Propellane | 63.1 | 62.5 | 0.6 |
C5H6 | Propellane | 95.1 | 95.5 | -0.4 |
B3LYPultrafine/6-31+G** for aCCC
90 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
70 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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 | -3.5 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.2 |