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
C2H6N2O2 Dimethylnitroamine 101.9 105.8 -3.9
CH2NH Methanimine 119.7 118.2 1.5
CH2NH Methanimine 123.4 126.4 -3.0
CH3NO nitrosomethane 107.3 107.2 0.0
CH3NO nitrosomethane 111.1 111.4 -0.3
CH3NC methyl isocyanide 109.6 109.6 -0.0
C4H4N2 Pyrazine 117.9 115.8 2.0
C4H4N2 1,3-Diazine 117.9 115.7 2.2
C4H4N2 Pyridazine 111.7 114.0 -2.3
C3H3NO Oxazole 121.9 121.5 0.4
C3H3NO Oxazole 127.9 128.0 -0.1
C3H4N2 1H-Pyrazole 121.4 121.5 -0.1
C3H4N2 1H-Pyrazole 119.3 118.8 0.5
C2H5N Aziridine 114.3 114.4 -0.2
C2H5N Aziridine 118.3 119.1 -0.8
CH3NHCH3 Dimethylamine 113.8 114.0 -0.2
CH3NHCH3 Dimethylamine 108.2 108.7 -0.5
CH3NHCH3 Dimethylamine 109.7 108.6 1.1
C4H5N Pyrrole 121.5 120.7 0.8
CH3NO2 Methane, nitro- 107.2 107.9 -0.7
N(CH3)3 Trimethylamine 110.1 108.7 1.4
N(CH3)3 Trimethylamine 111.7 113.5 -1.8
CH2NOH formaldoxime 115.6 116.8 -1.2
CH2NOH formaldoxime 121.8 124.4 -2.6
HCN Hydrogen cyanide 180.0 180.0 0.0

B3LYP/STO-3G for aHCN

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H6N2O2 Dimethylnitroamine -3.9
Most positive difference C4H4N2 1,3-Diazine 2.2