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
CF3Br Bromotrifluoromethane 108.8 109.4 -0.6
CH3CF3 Ethane, 1,1,1-trifluoro- 106.9 108.2 -1.3
CF2 Difluoromethylene 104.9 102.0 2.8
CF3 Trifluoromethyl radical 110.8 110.9 -0.1

LSDA/STO-3G for aFCF

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 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
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CF3 Ethane, 1,1,1-trifluoro- -1.3
Most positive difference CF2 Difluoromethylene 2.8