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
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 109.5 109.4 0.1
CH3CH2NH2 Ethylamine 113.2 111.4 1.8
CH3CH2SH ethanethiol 110.2 110.2 0.0
CH3CH2SH ethanethiol 109.7 111.0 -1.3
CH3CH2SH ethanethiol 110.6 110.0 0.6
C2H5N Aziridine 117.8 117.9 -0.2
C2H5N Aziridine 119.3 120.0 -0.7
C4H4N2 Pyrazine 120.0 120.8 -0.8
C2H Ethynyl radical 180.0 180.0 0.0

CISD/6-31G** for aHCC

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
histogram chart 0 histogram chart histogram chart 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 CH3CH2SH ethanethiol -1.3
Most positive difference CH3CH2NH2 Ethylamine 1.8