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 Bonds

18 10 26 16 45

MP2=FULL/6-31G** for rCBr

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCCBr bromoacetylene-0.003
Most positive difference CH2BrF Methane, bromofluoro-0.029

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCCBr bromoacetylene 1.792 -0.003
BrCN Cyanogen bromide 1.789 -0.002
CBr4 Carbon tetrabromide 1.942 -0.001
CBrClF2 Methane, bromochlorodifluoro- 1.932 0.008
CH2Br2 dibromomethane 1.925 0.009
CF3Br Bromotrifluoromethane 1.923 0.009
C2H5Br Ethyl bromide 1.950 0.009
COBr2 Carbonic dibromide 1.917 0.010
CHBr3 bromoform 1.924 0.010
C2H3Br vinyl bromide 1.884 0.010
CH3Br methyl bromide 1.934 0.010
CBrCl3 Methane, bromotrichloro- 1.944 0.013
CH2BrCl Methane, bromochloro- 1.928 0.014
CBr Carbon monobromide 1.821 0.014
CHFClBr fluorochlorobromomethane 1.928 0.014
CH2BrF Methane, bromofluoro- 1.915 0.029