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
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.4 -0.2
C2H2 Acetylene 180.0 180.0 0.0
CH3CCH propyne 110.6 110.6 0.1
CH2CHF Ethene, fluoro- 120.9 118.9 2.0
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 126.1 3.1
CH3CN Acetonitrile 109.4 109.8 -0.4
C2H4O Ethylene oxide 119.1 119.4 -0.3
C2H2O2 Ethanedial 112.2 115.2 -3.0
C2H4S Thiirane 117.9 118.0 -0.0
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.0 -0.3
C2H4F2 1,2-difluoroethane 111.4 111.0 0.4
C2H4F2 1,2-difluoroethane 108.4 109.7 -1.3
C2H4F2 1,2-difluoroethane 111.3 108.6 2.7
C2H Ethynyl radical 180.0 180.0 0.0
C2H3 vinyl 137.3 136.9 0.4
C2H3 vinyl 121.5 121.3 0.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.9 -0.1
C3H4 cyclopropene 145.6 145.5 0.1
C3H4 cyclopropene 119.2 119.3 -0.1

CCSD(T)/aug-cc-pVQZ for aHCC

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O2 Ethanedial -3.0
Most positive difference CH2CHF Ethene, fluoro- 3.1