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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 107.7 0.3
CH3NH2 methyl amine 108.4 108.0 0.4
CH3SH Methanethiol 110.3 108.7 1.6
CH2Cl2 Methylene chloride 112.1 111.5 0.6
CH2F2 Methane, difluoro- 112.8 113.3 -0.5
CH3SCH3 Dimethyl sulfide 109.6 108.9 0.7
CH2CHCHO Acrolein 118.0 117.6 0.4
CH2CHCHO Acrolein 120.0 117.6 2.4
C2H4S Thiirane 115.8 115.8 0.0
H2CS Thioformaldehyde 116.5 116.3 0.3
CH2ClCCCl 1,3-dichloropropyne 99.0 109.1 -10.2
CH2- methylene anion 103.0 100.1 2.9
H2CSe Selenoformaldehyde 117.9 117.1 0.8
CH2CS Thioketene 120.3 119.8 0.5
CH2Cl chloromethyl radical 122.6 124.0 -1.4
C3H4 cyclopropene 114.6 114.6 -0.0
CH3 Methyl radical 120.0 120.0 -0.0
CH2NH Methanimine 116.9 116.9 -0.0
C2H4F2 1,2-difluoroethane 109.1 109.7 -0.6
C2H4F2 1,2-difluoroethane 110.0 110.5 -0.5
CH3CCl2CH3 Propane, 2,2-dichloro- 107.2 109.2 -2.0
CH2ClI chloroiodomethane 111.0 111.6 -0.6
CH3F Methyl fluoride 110.2 110.0 0.2
CH2CO Ketene 122.6 122.0 0.6
CH2CCH2 allene 118.2 118.5 -0.3
C5H8 Bicyclo[1.1.1]pentane 111.7 112.3 -0.6
C4H8O2 Ethyl acetate 108.1 107.8 0.3
CH3CH2CHO Propanal 105.0 105.2 -0.2
CH3CH2CHO Propanal 107.0 107.4 -0.4
CH3CH2CHO Propanal 108.7 108.7 0.0
CH3OCH3 Dimethyl ether 108.0 108.5 -0.4
CH3OCH3 Dimethyl ether 109.2 109.2 0.0
CH2CHCH2CH3 1-Butene 105.7 107.1 -1.4
CH3CHF2 Ethane, 1,1-difluoro- 107.9 109.5 -1.6
C2H4O Ethylene oxide 116.8 116.4 0.4
C3H6 Cyclopropane 114.5 115.1 -0.6
CH2I2 Diiodomethane 111.6 111.6 -0.0
CH3CH2SH ethanethiol 106.9 108.0 -1.1
CH3CH2SH ethanethiol 109.3 108.1 1.2
CH3CH2SH ethanethiol 108.1 108.1 -0.0
CH3CH2SH ethanethiol 106.6 107.2 -0.7
CH3CH2SH ethanethiol 108.9 107.2 1.7
CH3CH2SH ethanethiol 108.9 111.4 -2.5
CH3CH2SH ethanethiol 106.6 107.2 -0.7
CH3CHO Acetaldehyde 108.3 110.3 -2.0
CH3CN Acetonitrile 109.5 109.0 0.5
C2H5I Ethyl iodide 107.9 108.2 -0.3
C2H5I Ethyl iodide 109.3 108.5 0.9
C2H5I Ethyl iodide 109.9 109.3 0.6
CH2CHF Ethene, fluoro- 120.1 120.0 0.1
CH3CCH propyne 108.3 108.3 -0.0
C3H8 Propane 108.1 107.7 0.4
C3H8 Propane 107.3 108.0 -0.7
C3H8 Propane 106.1 106.5 -0.4
CH2BrCl Methane, bromochloro- 109.5 111.6 -2.1
C2H5Br Ethyl bromide 109.9 109.2 0.7
C2H5Br Ethyl bromide 108.9 108.6 0.3
CH2Br2 dibromomethane 110.9 111.8 -0.9
CH3I methyl iodide 111.4 111.1 0.3
CH3Cl Methyl chloride 110.8 110.3 0.4
C2H4 Ethylene 117.6 117.3 0.3
CH3Br methyl bromide 111.2 110.8 0.4
CH3SOCH3 Dimethyl sulfoxide 106.6 110.1 -3.5
CH3COCH3 Acetone 108.4 110.0 -1.6
H2CO Formaldehyde 116.1 116.4 -0.3
CH2CHCH2F Allyl Fluoride 119.3 120.5 -1.2
CH2CHCH2F Allyl Fluoride 120.0 118.4 1.6
CH2FI fluoroiodomethane 113.0 112.5 0.5

MP2=FULL/Def2TZVPP 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 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
-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 -10.2
Most positive difference CH2- methylene anion 2.9