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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H4 cyclopropene 119.2 119.4 -0.2
C3H4 cyclopropene 145.6 145.6 -0.0
C3H4 cyclopropene 149.9 149.9 -0.0
HCCF Fluoroacetylene 180.0 180.0 0.0
C2H3 vinyl 121.5 121.4 0.1
C2H3 vinyl 137.3 136.3 1.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.6 -3.3
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.7 -1.5
C3H5 Allyl radical 117.7 117.9 -0.2
C3H5 Allyl radical 120.9 121.5 -0.6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 124.8 4.4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 122.6 1.4
CH2ClCCCl 1,3-dichloropropyne 108.8 110.5 -1.7
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
C2H4F2 1,2-difluoroethane 108.4 110.1 -1.7
C2H4F2 1,2-difluoroethane 111.4 110.2 1.2
CH2CO Ketene 118.7 119.2 -0.5
CH2CCH2 allene 120.9 121.0 -0.1
CH(CN)3 tricyanomethane 106.6 108.0 -1.4
CH3CHFCH3 2-Fluoropropane 110.2 110.2 0.0
CH3CHFCH3 2-Fluoropropane 110.5 110.3 0.2
CH3CHFCH3 2-Fluoropropane 109.5 109.8 -0.4
CH3CHFCH3 2-Fluoropropane 110.0 110.2 -0.2
C2H4S Thiirane 117.9 117.8 0.2
C2H5F fluoroethane 110.4 110.3 0.1
C2H5F fluoroethane 109.7 110.0 -0.3
C2H5F fluoroethane 112.9 111.3 1.6
C2H2N2O Furazan 130.2 130.4 -0.2
C4H4Se selenophene 122.9 122.8 0.1
CH3CH2CHO Propanal 106.8 111.6 -4.8
CH3CH2CHO Propanal 111.7 110.6 1.1
CH3CH2CHO Propanal 115.1 115.1 0.0
CH3CH2CHO Propanal 111.9 107.2 4.7
CH3CH2CHO Propanal 110.3 110.6 -0.3
C2H2O2 Ethanedial 112.2 114.7 -2.5
CH2CHCHO Acrolein 117.6 116.6 1.0
CH2CHCHO Acrolein 117.3 116.6 0.7
CH2CHCHO Acrolein 121.6 120.8 0.8
CH2CHCHO Acrolein 119.8 120.8 -1.0
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 115.5 114.6 0.9
CH2CHCHO Acrolein 114.7 114.6 0.1
CH2CHCH2CH3 1-Butene 110.3 110.5 -0.2
CH2CHCH2CH3 1-Butene 117.1 116.1 1.0
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CHF2 Ethane, 1,1-difluoro- 111.0 108.8 2.2
C2H4O Ethylene oxide 119.1 119.4 -0.3
C3H6 Cyclopropane 117.9 117.8 0.1
CH3CH2SH ethanethiol 110.6 110.8 -0.2
CH3CH2SH ethanethiol 109.7 110.5 -0.8
CH3CH2SH ethanethiol 110.2 104.9 5.3
CH3CHO Acetaldehyde 117.5 115.0 2.5
CH3CN Acetonitrile 109.4 109.8 -0.3
CH2CHF Ethene, fluoro- 129.2 125.5 3.7
CH2CHF Ethene, fluoro- 119.0 121.1 -2.1
CH2CHF Ethene, fluoro- 120.9 119.4 1.5
CH3CCH propyne 110.6 110.5 0.1
C2H5Br Ethyl bromide 110.0 109.3 0.7
C2H5Br Ethyl bromide 112.2 111.9 0.3
C2H2 Acetylene 180.0 180.0 0.0
C2H4 Ethylene 121.2 121.5 -0.3
C2H6 Ethane 110.9 111.1 -0.2
C5H6 Propellane 116.9 117.0 -0.1
C2HF3 Trifluoroethylene 124.0 122.9 1.1

CCSD(T)/6-311G** for aHCC

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

histogram chart 35
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -4.8
Most positive difference CH3CH2SH ethanethiol 5.3