return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
BH3CO Borane carbonyl 114.5 113.4 1.1
BH2 boron dihydride 131.0 129.2 1.8
BH2NH2 Boranamine 122.2 122.2 -0.0
B4H10 Tetraborane(10) 122.7 119.4 3.3
B4H10 Tetraborane(10) 143.7 137.4 6.3
B4H10 Tetraborane(10) 108.7 111.2 -2.5
B4H10 Tetraborane(10) 97.0 92.9 4.1
BH3PH3 borane phosphine 114.6 115.0 -0.4
B2H6 Diborane 121.0 122.2 -1.2
B2H6 Diborane 96.2 95.6 0.6
B2H6 Diborane 109.2 108.9 0.3

BLYP/cc-pVDZ 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 2 histogram chart
histogram chart 0 histogram chart histogram chart 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) -2.5
Most positive difference B4H10 Tetraborane(10) 6.3