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

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Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 116.1 116.3 -0.2
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 110.9 0.3
C2H6 Ethane 108.0 107.6 0.4
C2H4 Ethylene 117.6 116.9 0.7
CH3Cl Methyl chloride 110.8 110.4 0.4
CH2Br2 dibromomethane 110.9 111.9 -1.0
CH2BrCl Methane, bromochloro- 109.5 111.8 -2.3
C3H8 Propane 106.1 106.3 -0.2
C3H8 Propane 107.3 107.8 -0.5
C3H8 Propane 108.1 107.6 0.5
CH3CCH propyne 108.3 108.2 0.1
CH3CN Acetonitrile 109.5 109.0 0.5
CH3CHO Acetaldehyde 108.3 110.1 -1.8
CH3CH2SH ethanethiol 106.6 97.2 9.4
CH3CH2SH ethanethiol 108.9 108.7 0.2
CH3CH2SH ethanethiol 108.9 108.2 0.7
CH3CH2SH ethanethiol 106.6 108.2 -1.6
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH2Cl2 Methylene chloride 112.1 111.5 0.6
C3H6 Cyclopropane 114.5 114.7 -0.2
C2H4O Ethylene oxide 116.8 116.1 0.7
CH2CHCH2CH3 1-Butene 105.7 106.9 -1.2
CH3CH2CHO Propanal 108.7 108.6 0.1
CH3CH2CHO Propanal 107.0 107.4 -0.4
CH3CH2CHO Propanal 105.0 105.2 -0.2
C5H8 Bicyclo[1.1.1]pentane 111.7 111.9 -0.2
C2H4S Thiirane 115.8 115.4 0.4
CH2CO Ketene 122.6 121.5 1.1
C2H4F2 1,2-difluoroethane 110.0 110.7 -0.7
C2H4F2 1,2-difluoroethane 109.1 109.9 -0.8
CH2CHCH2F Allyl Fluoride 120.0 118.1 1.9
CH2CHCH2F Allyl Fluoride 119.3 120.7 -1.4
H2CS Thioformaldehyde 116.5 116.1 0.4
CH2ClCCCl 1,3-dichloropropyne 99.0 109.2 -10.3
CH2NH Methanimine 116.9 116.9 0.0
C3H4 cyclopropene 114.6 114.1 0.4
CH2Cl chloromethyl radical 122.6 123.9 -1.3
CH2CS Thioketene 120.3 119.3 1.0
C5H6 Propellane 116.0 115.5 0.5

MP4=FULL/6-311+G(3df,2p) for aHCH

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -10.3
Most positive difference CH3CH2SH ethanethiol 9.4