return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H8 Propane 111.8 111.6 0.2
C3H8 Propane 110.6 110.7 -0.1
C3H8 Propane 109.5 109.5 0.0
CH3CCH propyne 110.6 110.6 0.1
C2H5I Ethyl iodide 112.6 112.4 0.2
C2H5I Ethyl iodide 108.6 109.6 -1.0
C2H5I Ethyl iodide 110.8 111.1 -0.3
CH3CN Acetonitrile 109.4 109.8 -0.4
CH3CHO Acetaldehyde 117.5 115.3 2.2
CH3CH2SH ethanethiol 110.2 110.5 -0.3
CH3CH2SH ethanethiol 109.7 110.8 -1.1
CH3CH2SH ethanethiol 110.6 110.2 0.4
C2H4O Ethylene oxide 119.1 119.3 -0.2
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 106.9 5.0
CH3CH2CHO Propanal 115.1 115.2 -0.1
CH3CH2CHO Propanal 111.7 110.6 1.1
CH3CH2CHO Propanal 106.8 111.8 -5.0
C4H4Se selenophene 122.9 123.0 -0.1
C2H2N2O Furazan 130.2 130.2 -0.0
C2H4S Thiirane 117.9 117.9 0.0
CH3CHFCH3 2-Fluoropropane 110.0 110.4 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.0 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.1 0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH(CN)3 tricyanomethane 106.6 108.0 -1.4
CH2CO Ketene 118.7 119.2 -0.5
C2H4F2 1,2-difluoroethane 111.4 110.5 0.9
C2H4F2 1,2-difluoroethane 108.4 110.5 -2.1
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
CH2ClCCCl 1,3-dichloropropyne 108.8 111.0 -2.2
C2H3 vinyl 137.3 137.9 -0.6
C2H3 vinyl 121.5 121.2 0.3
C3H4 cyclopropene 149.9 149.9 -0.0
C3H4 cyclopropene 145.6 145.6 0.0
C3H4 cyclopropene 119.2 119.2 -0.0

MP4=FULL/Def2TZVPP 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
-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 5.0