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
HCN Hydrogen cyanide 180.0 180.0 0.0
CH2NOH formaldoxime 121.8 122.4 -0.7
CH2NOH formaldoxime 115.6 116.8 -1.2
CH3NO2 Methane, nitro- 107.2 107.0 0.2
C4H5N Pyrrole 121.5 121.2 0.3
C3H3NO Oxazole 127.9 127.8 0.1
C3H3NO Oxazole 121.9 121.9 -0.0
CH3NO nitrosomethane 111.1 111.2 -0.1
CH3NO nitrosomethane 107.3 107.2 0.1
CH2NH Methanimine 123.4 125.1 -1.7
CH2NH Methanimine 119.7 118.7 1.0

MP3=FULL/cc-pVDZ for aHCN

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2NH Methanimine -1.7
Most positive difference CH2NH Methanimine 1.0