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
H2CO Formaldehyde 116.1 117.5 -1.4
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 107.9 0.1
C2H4 Ethylene 117.6 117.0 0.6
C3H6 Cyclopropane 114.5 114.8 -0.3

MP3/CEP-31G for aHCH

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -1.6 are in the -1.6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2CO Formaldehyde -1.4
Most positive difference C2H4 Ethylene 0.6