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 111.8 112.4 -0.6
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 109.5 109.7 -0.2
CH3CN Acetonitrile 109.4 110.5 -1.1
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
CH2CHCH2CH3 1-Butene 117.1 115.8 1.3
CH2CHCH2CH3 1-Butene 110.3 110.9 -0.6
C2H3 vinyl 137.3 139.9 -2.6
C2H3 vinyl 121.5 122.0 -0.5
CH3CHFCH3 2-Fluoropropane 110.2 110.3 -0.1
CH3CHFCH3 2-Fluoropropane 110.5 110.5 -0.1
CH3CHFCH3 2-Fluoropropane 109.5 109.9 -0.4
CH3CHFCH3 2-Fluoropropane 110.0 110.9 -0.8

LSDA/Def2TZVPP for aHCC

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H3 vinyl -2.6
Most positive difference CH3CH2CH2CH3 Butane 2.0