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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3SOCH3 Dimethyl sulfoxide 106.6 111.1 -4.5
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 111.7 -0.5
C2H4 Ethylene 117.6 116.2 1.4
CH3Cl Methyl chloride 110.8 111.7 -0.9
CH3NH2 methyl amine 108.4 107.7 0.7
CH2Br2 dibromomethane 110.9 113.2 -2.3
C2H5Br Ethyl bromide 108.9 108.3 0.6
C2H5Br Ethyl bromide 109.9 110.4 -0.5
CH2BrCl Methane, bromochloro- 109.5 113.5 -4.0
C3H8 Propane 106.1 106.3 -0.2
C3H8 Propane 107.3 107.9 -0.6
C3H8 Propane 108.1 107.7 0.4
CH3CCH propyne 108.3 107.7 0.6
CH2CHF Ethene, fluoro- 120.1 118.3 1.8
CH3CN Acetonitrile 109.5 108.4 1.1
CH3CH2SH ethanethiol 106.6 108.3 -1.7
CH3CH2SH ethanethiol 108.9 112.0 -3.1
CH3CH2SH ethanethiol 108.9 108.3 0.6
CH3CH2SH ethanethiol 106.6 108.3 -1.7
CH3CH2SH ethanethiol 108.1 107.8 0.3
CH3CH2SH ethanethiol 109.3 107.8 1.5
CH3CH2SH ethanethiol 106.9 108.1 -1.1
CH2Cl2 Methylene chloride 112.1 113.6 -1.5
CH2F2 Methane, difluoro- 112.8 114.1 -1.3
CH3CHF2 Ethane, 1,1-difluoro- 107.9 109.0 -1.1
CH3OCH3 Dimethyl ether 109.2 109.6 -0.4
CH3OCH3 Dimethyl ether 108.0 108.8 -0.8
CH2BrF Methane, bromofluoro- 112.0 114.0 -2.0
C2H4S Thiirane 115.8 115.3 0.5
CH2CCH2 allene 118.2 116.5 1.7
C2H4F2 1,2-difluoroethane 110.0 110.1 -0.1
CH3NO nitrosomethane 109.3 108.2 1.1
CH2NH Methanimine 116.9 115.9 1.0
CH3 Methyl radical 120.0 120.0 0.0
CH2- methylene anion 103.0 97.3 5.7
CH2 Methylene 135.5 133.4 2.1
CH2 Methylene 102.4 133.4 -31.0
H2CSe Selenoformaldehyde 117.9 116.6 1.3
CH2CS Thioketene 120.3 117.7 2.6
C5H6 Propellane 116.0 114.8 1.2
CH2Cl chloromethyl radical 122.6 126.4 -3.8
C3H4 cyclopropene 114.6 113.7 0.9
CH2ClCCCl 1,3-dichloropropyne 99.0 110.3 -11.4
H2CS Thioformaldehyde 116.5 116.6 -0.1
CH2CHCH2F Allyl Fluoride 119.3 121.2 -1.9
CH2CHCH2F Allyl Fluoride 120.0 117.4 2.6
CH3CCl2CH3 Propane, 2,2-dichloro- 107.2 108.9 -1.7
CH3SeCH3 dimethylselenide 110.3 111.2 -0.9
CH3F Methyl fluoride 110.2 110.4 -0.2
CH2CO Ketene 122.6 119.3 3.2
C5H8 Bicyclo[1.1.1]pentane 111.7 111.7 -0.0
C4H8O2 Ethyl acetate 108.1 108.2 -0.1
CH3CH2CHO Propanal 105.0 105.3 -0.3
CH3CH2CHO Propanal 107.0 107.4 -0.4
CH3CH2CHO Propanal 108.7 108.5 0.2
CH2CHCHO Acrolein 120.0 116.4 3.6
CH2CHCHO Acrolein 118.0 116.4 1.6
CH2CHCH2CH3 1-Butene 105.7 106.7 -1.0
C2H4O Ethylene oxide 116.8 115.5 1.2
C3H6 Cyclopropane 114.5 113.7 0.8
CH3SCH3 Dimethyl sulfide 109.6 109.7 -0.1
CH3CHO Acetaldehyde 108.3 109.6 -1.3
C2H6 Ethane 108.0 107.7 0.3
CH3COCH3 Acetone 108.4 109.4 -1.0

B2PLYP=FULLultrafine/6-31G 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 60
histogram chart 50 histogram chart
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 -31.0
Most positive difference CH2- methylene anion 5.7