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
BH3CO Borane carbonyl 114.5 114.6 -0.1
BH2 boron dihydride 131.0 127.9 3.1
BH2NH2 Boranamine 122.2 121.7 0.5
B4H10 Tetraborane(10) 122.7 119.1 3.6
B4H10 Tetraborane(10) 143.7 138.0 5.7
B4H10 Tetraborane(10) 108.7 111.3 -2.6
B4H10 Tetraborane(10) 97.0 94.2 2.8
BH3PH3 borane phosphine 114.6 114.5 0.1
B2H6 Diborane 121.0 121.6 -0.6
B2H6 Diborane 96.2 96.0 0.2
B2H6 Diborane 109.2 109.0 0.2

CISD/6-31G* for aHBH

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference B4H10 Tetraborane(10) -2.6
Most positive difference B4H10 Tetraborane(10) 5.7