return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C6H4Cl2 1,4-dichlorobenzene 121.6 120.8 0.8
CH3CH2CH2CH3 Butane 113.8 112.9 0.9
CH2CHCH2CH3 1-Butene 125.4 124.7 0.7
CH2CHCH2CH3 1-Butene 112.1 112.2 -0.1
CHCCH2CH3 1-Butyne 111.9 112.5 -0.6
CH2CHCHO Acrolein 120.3 120.5 -0.2
CH2CHCHO Acrolein 121.4 120.5 0.9
C2H5CN ethyl cyanide 111.7 112.2 -0.5
C4H5N Pyrrole 104.7 107.4 -2.7
CH2CHCH3 Propene 124.8 124.5 0.3
C3F6 hexafluoropropene 127.8 128.0 -0.2
C5H8O Cyclopentanone 110.5 108.8 1.7
C5H8O Cyclopentanone 104.5 104.3 0.2
C5H8O Cyclopentanone 103.0 103.8 -0.8
CH3CH2CHO Propanal 113.8 113.7 0.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.1 0.4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.4 -0.8
C4H6 Bicyclo[1.1.0]butane 60.0 59.9 0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
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
C4H4Se selenophene 114.6 114.4 0.2
CH3CHFCH3 2-Fluoropropane 113.5 114.2 -0.7
C3O2 Carbon suboxide 178.3 180.0 -1.7
C6H6 Benzvalene 105.7 105.3 0.4
C5H8 Ethenylcyclopropane 120.1 119.5 0.6
C5H8 Ethenylcyclopropane 126.2 124.5 1.7
CH2CHCH2F Allyl Fluoride 124.6 124.5 0.0
CH2CHCH2F Allyl Fluoride 121.6 111.0 10.6
CH2ClCCCl 1,3-dichloropropyne 182.7 176.3 6.4
C3H4 cyclopropene 50.8 51.1 -0.3
C3H4 cyclopropene 64.6 64.4 0.1
C5H6 Propellane 95.1 95.1 0.0
C5H6 Propellane 63.1 63.2 -0.1

QCISD(T)=FULL/6-31+G** for aCCC

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.

histogram chart 30
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 histogram chart histogram chart
-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 C4H5N Pyrrole -2.7
Most positive difference CH2CHCH2F Allyl Fluoride 10.6