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 114.5 115.0 -0.5
BH2 boron dihydride 131.0 127.7 3.3
BH2NH2 Boranamine 122.2 121.2 1.0
B4H10 Tetraborane(10) 122.7 120.1 2.6
B4H10 Tetraborane(10) 143.7 135.7 8.0
B4H10 Tetraborane(10) 108.7 111.1 -2.4
B4H10 Tetraborane(10) 97.0 95.3 1.7
BH3PH3 borane phosphine 114.6 114.8 -0.2
B2H6 Diborane 121.0 121.9 -0.9
B2H6 Diborane 96.2 95.3 0.9
B2H6 Diborane 109.2 109.1 0.1

HF/aug-cc-pVTZ 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 0 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) -2.4
Most positive difference B4H10 Tetraborane(10) 8.0