return to home page 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

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H8 Propane 112.4 112.6 -0.2
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CH(CH3)CH3 Isobutane 111.2 111.0 0.2
CH3CHClCH3 Propane, 2-chloro- 112.7 113.1 -0.4
C10H8 naphthalene 119.4 119.0 0.4
C6H4Cl2 1,4-dichlorobenzene 121.6 120.9 0.7
CH3CH2CH2CH3 Butane 113.8 113.0 0.8
CH2CHCH2CH3 1-Butene 125.4 124.9 0.5
CH2CHCH2CH3 1-Butene 112.1 112.3 -0.2
CHCCH2CH3 1-Butyne 111.9 112.5 -0.6
CH2CHCHO Acrolein 120.3 120.9 -0.6
CH2CHCHO Acrolein 121.4 120.9 0.5
C3H3N acrylonitrile 122.6 122.2 0.4
C3H6O 2-Propen-1-ol 123.9 124.0 -0.1
C4H5N Pyrrole 104.7 107.4 -2.7
CH2CHCH3 Propene 124.8 124.7 0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 115.3 117.0 -1.7
CH2C(CH3)CH3 1-Propene, 2-methyl- 122.4 121.5 0.8
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
CH3CH2CHO Propanal 113.8 114.1 -0.3
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.3 0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.5 -0.9
C4H6 Bicyclo[1.1.0]butane 60.0 60.3 -0.3
C4H6 Bicyclo[1.1.0]butane 60.0 59.3 0.7
C4H6 Bicyclo[1.1.0]butane 98.3 98.5 -0.2
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 109.7 110.0 -0.4
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 128.1 128.9 -0.8
C10H8 Azulene 128.7 128.7 -0.1
C10H8 Azulene 129.8 129.9 -0.0
C7H12 Norbornane 102.0 101.5 0.5
C7H12 Norbornane 93.4 94.5 -1.1
C2H5CN ethyl cyanide 111.7 112.1 -0.5
C7H12 Norbornane 102.7 103.1 -0.4
C7H12 Norbornane 109.0 108.4 0.6
C3H6S Thietane 95.6 96.1 -0.5
C4H4Se selenophene 114.6 114.7 -0.1
CH3CHFCH3 2-Fluoropropane 113.5 114.0 -0.5
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 108.6 -0.9
CH3CHCHCH3 2-Butene, (Z)- 125.4 130.8 -5.4
CH2CCHCH3 1,2-Butadiene 124.0 124.6 -0.6
C5H8 1,4-Pentadiene 125.5 124.6 0.9
C5H8 1,4-Pentadiene 108.9 111.7 -2.8
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.1 -0.1
C6H6 Benzvalene 105.7 105.4 0.3
C4F6 perfluorobutadiene 125.8 126.6 -0.8
C2H3CCH 1-Buten-3-yne 123.1 123.6 -0.5
C2H3CCH 1-Buten-3-yne 177.9 178.1 -0.2
C5H8 Ethenylcyclopropane 120.1 119.7 0.4
C5H8 Ethenylcyclopropane 126.2 124.6 1.6
C3H7N Cyclopropylamine 60.0 60.0 0.0
CH2CHCH2F Allyl Fluoride 124.6 123.9 0.7
CH2CHCH2F Allyl Fluoride 121.6 111.0 10.7
C4H6 Cyclobutene 94.2 94.2 -0.0
C4H6 Cyclobutene 85.8 85.8 0.0
CH2ClCCCl 1,3-dichloropropyne 182.7 176.6 6.1
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
C3H4O Cyclopropanone 57.7 57.4 0.3
C3H4O Cyclopropanone 64.6 65.3 -0.7
C4H6 Methylenecyclopropane 63.9 63.7 0.2
C4H6 Methylenecyclopropane 58.1 58.1 -0.1
C4H6 Methylenecyclopropane 148.1 148.1 -0.1
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 95.3 -0.2
C5H6 Propellane 63.1 62.9 0.2

CCSD/6-31G* for aCCC

Histogram of angle differences (in degrees) vs number of species


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

histogram chart 80
histogram chart 70 histogram chart
histogram chart 60 histogram chart
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-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 CH3CHCHCH3 2-Butene, (Z)- -5.4
Most positive difference C4H6 1-Methylcyclopropene 80.2