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
H2CO Formaldehyde 116.1 115.8 0.3
CH4 Methane 109.5 109.5 -0.0
C2H4 Ethylene 117.6 116.4 1.2
CH3NH2 methyl amine 108.4 108.1 0.3
CH3SH Methanethiol 110.3 108.5 1.8
CH3F Methyl fluoride 110.2 109.9 0.3
H2CS Thioformaldehyde 116.5 115.9 0.6
CH3NO nitrosomethane 109.3 108.2 1.1
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 132.2 3.3
CH2 Methylene 102.4 132.2 -29.8
C3H6 Cyclopropane 114.5 114.1 0.4

QCISD(TQ)/6-31G* for aHCH

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


Differences greater than 30 are in the 30 bin. Differences less than -30 are in the -30 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-30 -25 -20 -15 -10 -5 0 5 10 15 20 25 30
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -29.8
Most positive difference CH2 Methylene 3.3