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
CH3CH2CHO Propanal 113.8 113.5 0.3
C4H6O2 2,3-Butanedione 116.3 117.9 -1.6
C3H8O2 1,3-Propanediol 112.0 113.2 -1.2
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 109.7 -2.0
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 115.2 -2.2
CH2CHCH2F Allyl Fluoride 124.6 124.3 0.3
CH2CHCH2F Allyl Fluoride 121.6 110.2 11.4
C3H4 cyclopropene 50.8 50.5 0.3
C3H4 cyclopropene 64.6 64.7 -0.2
C4H6 1-Methylcyclopropene 152.8 73.6 79.2
C5H4O2 4-Cyclopentene-1,3-dione 110.4 110.5 -0.1
CH2ClCCCl 1,3-dichloropropyne 182.7 177.7 5.0
C5H8 Ethenylcyclopropane 126.2 124.6 1.6
C5H8 Ethenylcyclopropane 120.1 120.2 -0.1
C2H3CCH 1-Buten-3-yne 177.9 178.6 -0.7
C2H3CCH 1-Buten-3-yne 123.1 124.1 -1.0
C6H6 Benzvalene 105.7 105.7 -0.0
CH2ClCH2CH3 Propane, 1-chloro- 113.9 110.9 3.0
CH2ClCH2CH3 Propane, 1-chloro- 111.3 110.9 0.4
C6H5CCH phenylacetylene 119.9 120.2 -0.3
C6H5CCH phenylacetylene 119.8 120.2 -0.4
C6H5CCH phenylacetylene 120.8 119.3 1.5
C6H6 Fulvene 109.0 108.9 0.1
C6H6 Fulvene 107.7 108.3 -0.6
C6H6 Fulvene 106.6 105.6 1.0
C6H5F Fluorobenzene 119.8 120.1 -0.3
C6H5F Fluorobenzene 120.5 120.3 0.2
C6H5F Fluorobenzene 117.9 118.1 -0.2
C6H5F Fluorobenzene 123.4 123.2 0.2
C4H6 Bicyclo[1.1.0]butane 98.3 98.2 0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.2 -0.2
C4H6 Bicyclo[1.1.0]butane 60.0 59.9 0.1
C7H16 heptane 112.6 113.3 -0.7
C5H8 Cyclopentene 106.3 106.1 0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 127.1 -1.5
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 125.2 -1.7
C4H9N Pyrrolidine 104.9 105.1 -0.2
C7H8 Norbornadiene 98.3 98.3 -0.0
C7H8 Norbornadiene 107.6 107.1 0.4
C7H8 Norbornadiene 91.9 92.1 -0.2
C7H8 Norbornadiene 107.1 107.2 -0.1
C5H8O Cyclopentanone 103.0 104.6 -1.6
C5H8O Cyclopentanone 104.5 104.6 -0.1
C5H8O Cyclopentanone 110.5 109.7 0.8
C3F6 hexafluoropropene 127.8 128.7 -0.9
C6H10O cyclohexanone 110.8 111.5 -0.7
C6H10O cyclohexanone 111.5 111.5 0.0
C6H10O cyclohexanone 115.3 116.0 -0.7
C6H5Cl chlorobenzene 119.8 119.9 -0.1
C6H5Cl chlorobenzene 120.4 120.3 0.1
C6H5Cl chlorobenzene 119.5 118.8 0.7
C6H5Cl chlorobenzene 120.4 121.9 -1.5
C6H5CH3 toluene 119.4 119.5 -0.1
C6H5CH3 toluene 120.2 120.1 0.1
C6H5CH3 toluene 120.6 120.9 -0.3
C6H5CH3 toluene 119.0 118.5 0.5
C3H6O 2-Propen-1-ol 123.9 124.1 -0.2
C2H5CN ethyl cyanide 111.7 112.6 -1.0
CH2CHCHO Acrolein 121.4 121.4 -0.0
CH2CHCHO Acrolein 120.3 121.4 -1.1
CHCCH2CH3 1-Butyne 111.9 112.9 -1.0
CH2CHCH2CH3 1-Butene 112.1 112.6 -0.5
CH2CHCH2CH3 1-Butene 125.4 124.9 0.5
CH3CHClCH3 Propane, 2-chloro- 112.7 114.4 -1.7
C3H6 Cyclopropane 60.0 60.0 0.0
C3H8 Propane 112.4 112.7 -0.3
C5H6 Propellane 63.1 64.9 -1.8
C5H6 Propellane 95.1 93.9 1.2
C5H6 Cyclopropylacetylene 119.3 120.7 -1.4
C3H5 Allyl radical 124.6 124.8 -0.2
C4H6S Thiophene, 2,5-dihydro- 116.8 118.2 -1.5
C5H10 Cyclopropane, 1,1-dimethyl- 115.6 114.3 1.3
C4H6O Cyclobutanone 90.9 91.1 -0.2
C4H6O Cyclobutanone 88.0 87.8 0.2
C4H6O Cyclobutanone 93.1 93.3 -0.2
C5H8 Cyclobutane, methylene- 92.0 93.0 -1.0
C6H8 1,4-Cyclohexadiene 123.0 123.7 -0.7
CH3CHCHCH3 2-Butene, (E)- 123.8 124.9 -1.1
C5H8 1,4-Pentadiene 108.9 112.2 -3.3
C5H8 1,4-Pentadiene 125.5 124.7 0.8
CH3CHCHCH3 2-Butene, (Z)- 125.4 127.8 -2.4
C5H6 1,3-Cyclopentadiene 101.0 102.5 -1.5
C6H4Cl2 1,3-dichlorobenzene 121.1 120.6 0.5
C6H4Cl2 1,3-dichlorobenzene 118.1 118.8 -0.7
C6H4Cl2 1,3-dichlorobenzene 122.3 122.0 0.3
C6H4Cl2 1,3-dichlorobenzene 118.1 117.9 0.2
CH3CHFCH3 2-Fluoropropane 113.5 114.9 -1.4
C4H4Se selenophene 114.6 115.1 -0.5
C7H12 Norbornane 109.0 108.3 0.7
C7H12 Norbornane 102.7 103.2 -0.5
C7H12 Norbornane 93.4 94.4 -1.0
C7H12 Norbornane 102.0 101.5 0.5
C8H8 cubane 90.0 90.0 0.0
C10H8 Azulene 129.8 129.8 0.0
C10H8 Azulene 128.7 128.8 -0.1
C10H8 Azulene 128.1 128.9 -0.8
C10H8 Azulene 128.4 127.4 0.9
C10H8 Azulene 106.8 106.5 0.3
C10H8 Azulene 108.4 108.6 -0.2
C10H8 Azulene 109.7 109.8 -0.2
C12H8 biphenylene 122.5 122.3 0.2
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 115.0 115.7 -0.7
CH2CHCH3 Propene 124.8 124.8 0.0
C6H10 cyclohexene 110.3 110.6 -0.3
C6H10 cyclohexene 111.6 111.6 -0.0
C6H10 cyclohexene 123.3 123.5 -0.2
C4H5N Pyrrole 104.7 107.6 -2.9
C3H2N2 Malononitrile 112.5 112.7 -0.2
CH3CH2CH2CH3 Butane 113.8 113.0 0.8
C6H4Cl2 1,4-dichlorobenzene 121.6 121.6 -0.0
C6H5CN phenyl cyanide 120.1 120.0 0.0
C6H5CN phenyl cyanide 120.1 120.2 -0.1
C6H5CN phenyl cyanide 119.0 119.7 -0.7
C6H5CN phenyl cyanide 121.6 120.2 1.4
C6H5CH2CH3 Ethylbenzene 111.8 112.7 -0.9
C10H8 naphthalene 119.4 119.1 0.3
C3F8 perfluoropropane 115.9 117.0 -1.1

QCISD/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 120
histogram chart 100 histogram chart
histogram chart 80 histogram chart
histogram chart 60 histogram chart
histogram chart 40 histogram chart
histogram chart 20 histogram chart
histogram chart 0 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 C5H8 1,4-Pentadiene -3.3
Most positive difference C4H6 1-Methylcyclopropene 79.2