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

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CCH propyne 110.6 110.7 -0.0
CH2CHF Ethene, fluoro- 120.9 118.9 2.0
CH2CHF Ethene, fluoro- 119.0 121.6 -2.6
CH2CHF Ethene, fluoro- 129.2 125.8 3.4
CH3CN Acetonitrile 109.4 109.9 -0.5
CH3CHO Acetaldehyde 117.5 115.5 2.0
CH3CH2SH ethanethiol 110.2 110.6 -0.4
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.2 0.4
C2H4O Ethylene oxide 119.1 119.5 -0.4
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.1 1.9
C6H4Cl2 1,4-dichlorobenzene 120.0 120.3 -0.3
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCHO Acrolein 114.7 114.8 -0.1
CH2CHCHO Acrolein 115.5 114.8 0.7
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.2 122.2 0.0
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 119.8 120.6 -0.8
CH2CHCHO Acrolein 121.6 120.6 1.0
CH2CHCHO Acrolein 117.3 117.1 0.2
CH2CHCHO Acrolein 117.6 117.1 0.5
C2H2O2 Ethanedial 112.2 115.2 -3.0
CH3CH2CHO Propanal 110.3 110.8 -0.5
CH3CH2CHO Propanal 111.9 107.0 4.9
CH3CH2CHO Propanal 115.1 115.4 -0.3
CH3CH2CHO Propanal 111.7 110.7 1.0
CH3CH2CHO Propanal 106.8 111.8 -5.0
C4H4Se selenophene 122.9 122.9 0.0
C2H2N2O Furazan 130.2 130.4 -0.2
C2H4S Thiirane 117.9 118.0 -0.1
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.7
CH3CHFCH3 2-Fluoropropane 110.5 110.2 0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH(CN)3 tricyanomethane 106.6 107.9 -1.4
CH2CCH2 allene 120.9 121.0 -0.1
CH2CO Ketene 118.7 119.2 -0.5
C2H4F2 1,2-difluoroethane 111.4 110.2 1.2
C2H4F2 1,2-difluoroethane 108.4 110.6 -2.2
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
CH2ClCCCl 1,3-dichloropropyne 108.8 111.0 -2.2
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.1
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.4 -3.1
C2H3 vinyl 137.3 137.3 -0.0
C2H3 vinyl 121.5 121.4 0.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C5H6 Propellane 116.9 117.1 -0.2

QCISD(T)=FULL/6-311+G(3df,2p) 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 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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
-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 -5.0
Most positive difference CH3CH2CHO Propanal 4.9