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

QCISD(T)=FULL/aug-cc-pVDZ 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 4
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 CF3Br Bromotrifluoromethane0.005
Most positive difference CH2BrF Methane, bromofluoro-0.032

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CF3Br Bromotrifluoromethane 1.923 0.005
CHFClBr fluorochlorobromomethane 1.928 0.015
CH2Br2 dibromomethane 1.925 0.021
HCCBr bromoacetylene 1.792 0.021
BrCN Cyanogen bromide 1.789 0.021
CH2BrCl Methane, bromochloro- 1.928 0.023
C2H5Br Ethyl bromide 1.950 0.023
CH3Br methyl bromide 1.934 0.024
CBr Carbon monobromide 1.821 0.032
CH2BrF Methane, bromofluoro- 1.915 0.032