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 116.1 116.5 -0.4
CH3OH Methyl alcohol 109.0 108.7 0.3
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 111.1 0.1
C2H6 Ethane 108.0 107.8 0.2
C2H4 Ethylene 117.6 117.1 0.5
CH3Cl Methyl chloride 110.8 110.8 -0.0
CH3NH2 methyl amine 108.4 108.2 0.2
CH3SH Methanethiol 110.3 108.9 1.4
CH2Br2 dibromomethane 110.9 112.5 -1.6
CH2BrCl Methane, bromochloro- 109.5 112.5 -3.0
C3H8 Propane 106.1 106.5 -0.4
C3H8 Propane 107.3 107.9 -0.6
C3H8 Propane 108.1 107.7 0.4
CH3CCH propyne 108.3 108.4 -0.2
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CHO Acetaldehyde 108.3 110.3 -2.0
CH3CH2SH ethanethiol 106.6 107.6 -1.1
CH3CH2SH ethanethiol 108.9 111.6 -2.7
CH3CH2SH ethanethiol 108.9 107.6 1.3
CH3CH2SH ethanethiol 106.6 107.6 -1.1
CH3CH2SH ethanethiol 108.1 108.1 -0.0
CH3CH2SH ethanethiol 109.3 108.1 1.2
CH3CH2SH ethanethiol 106.9 108.1 -1.2
CH2Cl2 Methylene chloride 112.1 112.5 -0.4
C3H6 Cyclopropane 114.5 114.9 -0.4
C2H4O Ethylene oxide 116.8 116.4 0.4
CH3CH2CHO Propanal 108.7 108.6 0.1
CH3CH2CHO Propanal 107.0 107.6 -0.6
CH3CH2CHO Propanal 105.0 105.4 -0.4
C5H8 Bicyclo[1.1.1]pentane 111.7 111.9 -0.2
CH2BrF Methane, bromofluoro- 112.0 113.5 -1.5
C2H4S Thiirane 115.8 115.8 0.0
CH2CO Ketene 122.6 121.8 0.8
CH3OC2H5 Ethane, methoxy- 108.6 108.7 -0.2
CH3OC2H5 Ethane, methoxy- 107.4 107.7 -0.3
CH3OC2H5 Ethane, methoxy- 108.6 108.7 -0.1
CH3F Methyl fluoride 110.2 110.6 -0.4
CH3SeCH3 dimethylselenide 110.3 110.4 -0.1
C2H4F2 1,2-difluoroethane 110.0 111.1 -1.1
C2H4F2 1,2-difluoroethane 109.1 110.4 -1.3
CH2CHCH2F Allyl Fluoride 120.0 118.2 1.8
CH2CHCH2F Allyl Fluoride 119.3 120.7 -1.4
H2CS Thioformaldehyde 116.5 116.4 0.1
CH3NO nitrosomethane 109.3 108.0 1.2
CH2ClCCCl 1,3-dichloropropyne 99.0 110.0 -11.1
CH2NH Methanimine 116.9 117.0 -0.1
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 132.9 2.6
CH2 Methylene 102.4 132.9 -30.5
C3H4 cyclopropene 114.6 114.3 0.3
CH2Cl chloromethyl radical 122.6 124.2 -1.6
CH2CS Thioketene 120.3 119.6 0.7
C5H6 Propellane 116.0 115.5 0.5
CH2PH Phosphaethene 117.2 116.3 0.9

MP4=FULL/aug-cc-pVDZ for aHCH

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


Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

histogram chart 50
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-35 -30 -25 -20 -15 -10 -5 0 5 10 15 20 25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -30.5
Most positive difference CH2 Methylene 2.6