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
C3H7NO dimethylformamide 117.0 112.8 4.2
C3H7NO dimethylformamide 110.1 109.1 1.0
HCN Hydrogen cyanide 180.0 180.0 0.0
CHONH2 formamide 112.7 113.1 -0.4
CH2NOH formaldoxime 121.8 122.4 -0.6
CH2NOH formaldoxime 115.6 117.2 -1.6
CH3NO2 Methane, nitro- 107.2 106.4 0.8
C3H3NO Oxazole 127.9 128.3 -0.4
C3H3NO Oxazole 121.9 122.0 -0.1
C4H4N2 1,3-Diazine 117.9 116.8 1.1
CH3NC methyl isocyanide 109.6 109.5 0.1
CH3NO nitrosomethane 111.1 111.3 -0.2
CH3NO nitrosomethane 107.3 107.1 0.1

HF/6-31+G** 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 2 histogram chart histogram chart histogram chart
histogram chart 0 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 CH2NOH formaldoxime -1.6
Most positive difference C3H7NO dimethylformamide 4.2