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
H2CO Formaldehyde 116.1 116.6 -0.5
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 111.0 0.1
C2H6 Ethane 108.0 107.7 0.3
C2H4 Ethylene 117.6 117.0 0.6
CH3Cl Methyl chloride 110.8 110.7 0.0
CH2Br2 dibromomethane 110.9 112.2 -1.3
CH3CCH propyne 108.3 108.5 -0.2
CH3CN Acetonitrile 109.5 109.2 0.3
CH3CHO Acetaldehyde 108.3 110.2 -1.9
CH3CH2SH ethanethiol 106.6 96.9 9.7
CH3CH2SH ethanethiol 108.9 109.1 -0.2
CH3CH2SH ethanethiol 108.9 108.3 0.6
CH3CH2SH ethanethiol 106.6 108.3 -1.7
CH3CH2SH ethanethiol 108.1 108.3 -0.2
CH3CH2SH ethanethiol 109.3 108.3 1.1
CH2Cl2 Methylene chloride 112.1 112.2 -0.1
CH3SCH3 Dimethyl sulfide 109.6 109.0 0.6
C2H4O Ethylene oxide 116.8 116.2 0.5
CH3CH2CHO Propanal 108.7 108.6 0.1
CH3CH2CHO Propanal 107.0 107.5 -0.5
CH3CH2CHO Propanal 105.0 105.3 -0.3
C2H4S Thiirane 115.8 115.8 -0.0
CH2CO Ketene 122.6 121.9 0.6
CH3F Methyl fluoride 110.2 110.1 0.1
C2H4F2 1,2-difluoroethane 110.0 110.9 -0.9
C2H4F2 1,2-difluoroethane 109.1 109.9 -0.8
CH2CHCH2F Allyl Fluoride 120.0 118.0 2.0
CH2CHCH2F Allyl Fluoride 119.3 120.6 -1.3
H2CS Thioformaldehyde 116.5 116.5 0.0
CH2NH Methanimine 116.9 117.0 -0.1
CH2- methylene anion 103.0 102.1 0.9
C3H4 cyclopropene 114.6 114.1 0.5
CH2Cl chloromethyl radical 122.6 124.3 -1.7
CH2CS Thioketene 120.3 119.6 0.7

MP3/daug-cc-pVDZ for aHCH

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CHO Acetaldehyde -1.9
Most positive difference CH3CH2SH ethanethiol 9.7