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
C4H4Se selenophene 121.7 121.8 -0.1
CH3SeCH3 dimethylselenide 109.6 110.2 -0.6
CH3SeCH3 dimethylselenide 106.7 107.2 -0.5
H2CSe Selenoformaldehyde 121.0 122.1 -1.0

HF/3-21G for aHCSe

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


Differences greater than 0.1 are in the 0.1 bin. Differences less than -1.1 are in the -1.1 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
-1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 2.22044604925031E-16 0.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2CSe Selenoformaldehyde -1.0
Most positive difference C4H4Se selenophene -0.1