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
CH3SeH Methane selenol 110.0 108.3 1.7
H2CO Formaldehyde 116.1 114.8 1.3
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 108.2 -0.2
C2H4 Ethylene 117.6 116.2 1.4
C2H5Br Ethyl bromide 108.9 108.5 0.4
C2H5Br Ethyl bromide 109.9 107.8 2.1
C3H2N2 Malononitrile 106.9 108.1 -1.1
CH2O2 Dioxirane 117.3 115.3 2.0
CH2NN diazomethane 126.0 123.7 2.3
CH3NC methyl isocyanide 109.4 109.4 -0.0
SiH2(CH3)2 dimethylsilane 107.8 107.4 0.4
SiH2(CH3)2 dimethylsilane 108.1 107.4 0.7
CH2PH Phosphaethene 117.2 113.5 3.7
C4H6O Furan, 2,5-dihydro- 107.1 107.4 -0.3
C6H6 Fulvene 117.0 116.6 0.4
C2H5F fluoroethane 108.7 108.7 -0.0
C2H5F fluoroethane 108.9 108.6 0.3
C2H5F fluoroethane 108.8 107.4 1.4
CH2CHCHO Acrolein 120.0 116.5 3.5
CH2CHCHO Acrolein 118.0 116.5 1.5
C3H6 Cyclopropane 114.5 114.2 0.3

CCD/STO-3G for aHCH

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H2N2 Malononitrile -1.1
Most positive difference CH2PH Phosphaethene 3.7