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
Si2H6 disilane 109.5 108.6 0.9
SiH4 Silane 109.5 109.5 -0.0
SiH3Cl chlorosilane 110.6 110.4 0.2
SiH3F monofluorosilane 110.6 110.5 0.1
SiH3 Silyl radical 110.5 110.9 -0.4
SiH3+ Silyl cation 120.0 120.0 0.0
SiH2F2 difluorosilane 114.6 114.5 0.1

B97D3/Def2TZVPP for aHSiH

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


Differences greater than 2 are in the 2 bin. Differences less than -0.4 are in the -0.4 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
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SiH3 Silyl radical -0.4
Most positive difference Si2H6 disilane 0.9