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
CH3COCH3 Acetone 116.0 117.1 -1.1
C6H6 Benzene 120.0 120.0 -0.0
C3H8 Propane 112.4 112.7 -0.3
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 114.5 -1.8
C10H8 naphthalene 119.4 118.9 0.5
C6H4Cl2 1,4-dichlorobenzene 121.6 121.8 -0.2
CH3CH2CH2CH3 Butane 113.8 113.1 0.7
CH2CHCH2CH3 1-Butene 125.4 125.1 0.3
CH2CHCH2CH3 1-Butene 112.1 112.5 -0.4
CH2CHCHO Acrolein 120.3 121.2 -0.9
CH2CHCHO Acrolein 121.4 121.2 0.2
C2H5CN ethyl cyanide 111.7 112.7 -1.0
C4H5N Pyrrole 104.7 107.6 -2.9
C4H4O Furan 106.1 107.1 -1.0
CH2CHCH3 Propene 124.8 124.9 -0.1
C3F6 hexafluoropropene 127.8 128.2 -0.4
CH3CH2CHO Propanal 113.8 113.7 0.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 125.6 -2.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 127.2 -1.6
C4H6 Bicyclo[1.1.0]butane 60.0 60.0 0.0
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
C4H6 Bicyclo[1.1.0]butane 98.3 98.3 -0.0
C12H8 biphenylene 115.0 115.9 -0.9
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 122.5 122.2 0.3
C8H8 cubane 90.0 90.0 0.0
C4H4Se selenophene 114.6 115.3 -0.7
CH3CHFCH3 2-Fluoropropane 113.5 114.7 -1.3
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 115.5 -2.5
C6H6 Benzvalene 105.7 105.8 -0.1
CH2CHCH2F Allyl Fluoride 124.6 124.1 0.4
CH2CHCH2F Allyl Fluoride 121.6 110.6 11.0
CH2ClCCCl 1,3-dichloropropyne 182.7 179.5 3.2
C3H4 cyclopropene 50.8 50.6 0.2
C3H4 cyclopropene 64.6 64.7 -0.1
C4H6 1-Methylcyclopropene 152.8 73.2 79.6
C5H6 Propellane 95.1 94.1 1.0
C5H6 Propellane 63.1 64.6 -1.5

B2PLYP=FULLultrafine/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 40
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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 C4H5N Pyrrole -2.9
Most positive difference C4H6 1-Methylcyclopropene 79.6