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

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H8 Propane 112.4 112.3 0.1
CH3CH2CH2CH3 Butane 113.8 112.7 1.1
CH2CHCH2CH3 1-Butene 125.4 124.9 0.5
CH2CHCH2CH3 1-Butene 112.1 112.1 0.0
CH2CHCHO Acrolein 120.3 120.5 -0.2
CH2CHCHO Acrolein 121.4 120.5 0.9
C2H5CN ethyl cyanide 111.7 112.0 -0.3
C4H5N Pyrrole 104.7 107.3 -2.6
CH2CHCH3 Propene 124.8 124.6 0.2
C3F6 hexafluoropropene 127.8 127.5 0.3
CH3CH2CHO Propanal 113.8 113.7 0.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.2 0.3
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.1 -0.5
C4H4Se selenophene 114.6 114.5 0.1
CH3CHFCH3 2-Fluoropropane 113.5 113.5 -0.0
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.0 0.0
CH2CHCH2F Allyl Fluoride 124.6 124.6 0.0
CH2CHCH2F Allyl Fluoride 121.6 111.5 10.1
CH2ClCCCl 1,3-dichloropropyne 182.7 179.4 3.3
C3H4 cyclopropene 50.8 50.8 0.1
C3H4 cyclopropene 64.6 64.6 -0.0
C4H6 1-Methylcyclopropene 152.8 72.6 80.2
C3 carbon trimer 180.0 180.0 0.0

CCSD=FULL/Def2TZVPP 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 25
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 -2.6
Most positive difference C4H6 1-Methylcyclopropene 80.2