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 114.5 114.5 -0.0
BH2 boron dihydride 131.0 128.0 3.0
BH2NH2 Boranamine 122.2 122.2 -0.0
B4H10 Tetraborane(10) 122.7 119.6 3.1
B4H10 Tetraborane(10) 143.7 138.4 5.3
B4H10 Tetraborane(10) 108.7 112.2 -3.5
B4H10 Tetraborane(10) 97.0 92.6 4.4
BH3PH3 borane phosphine 114.6 114.9 -0.3
B2H6 Diborane 121.0 122.5 -1.5
B2H6 Diborane 96.2 95.6 0.6
B2H6 Diborane 109.2 108.9 0.3

MP2=FULL/cc-pVDZ for aHBH

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 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
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference B4H10 Tetraborane(10) -3.5
Most positive difference B4H10 Tetraborane(10) 5.3