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 116.1 116.5 -0.4
CH3CCH propyne 108.3 108.1 0.2
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CHO Acetaldehyde 108.3 110.2 -1.9
CH3CH2SH ethanethiol 108.9 108.3 0.6
CH3CH2SH ethanethiol 108.1 108.3 -0.2
CH3CH2SH ethanethiol 106.6 96.9 9.7
CH3CH2SH ethanethiol 106.6 108.3 -1.8
CH3CH2SH ethanethiol 109.3 108.3 1.0
CH2F2 Methane, difluoro- 112.8 113.5 -0.7
H2CS Thioformaldehyde 116.5 116.2 0.3
C3H4 cyclopropene 114.6 114.5 0.1
H2CSe Selenoformaldehyde 117.9 116.6 1.4
CH2CS Thioketene 120.3 119.4 0.9
CH2Cl chloromethyl radical 122.6 124.2 -1.6
CH2NH Methanimine 116.9 116.9 0.0
C2H4F2 1,2-difluoroethane 109.1 110.1 -1.0
C2H4F2 1,2-difluoroethane 110.0 110.6 -0.6
CH2CO Ketene 122.6 121.8 0.7
CH2CCH2 allene 118.2 118.0 0.2
C2H4S Thiirane 115.8 115.8 -0.0
CH2CHCHO Acrolein 120.0 117.5 2.5
CH2CHCHO Acrolein 118.0 117.5 0.5
C2H4O Ethylene oxide 116.8 116.3 0.5
CH3SCH3 Dimethyl sulfide 109.6 109.1 0.5
CH2Cl2 Methylene chloride 112.1 111.9 0.2
CH3CH2SH ethanethiol 108.9 109.0 -0.1
CH2CHF Ethene, fluoro- 120.1 119.8 0.3
CH2BrCl Methane, bromochloro- 109.5 111.9 -2.4
CH2Br2 dibromomethane 110.9 111.8 -0.9
CH3NH2 methyl amine 108.4 108.2 0.2
C2H4 Ethylene 117.6 117.2 0.4
CH3Br methyl bromide 111.2 110.8 0.3
CH4 Methane 109.5 109.5 -0.0

QCISD(T)=FULL/daug-cc-pVTZ for aHCH

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
-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 CH2BrCl Methane, bromochloro- -2.4
Most positive difference CH3CH2SH ethanethiol 9.7