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

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Species Name Experimental Angle Calculated Angle Difference
C2H6N2O2 Dimethylnitroamine 101.9 112.0 -10.1
CH3NO nitrosomethane 107.3 106.6 0.6
CH3NO nitrosomethane 111.1 111.6 -0.5
C4H4N2 Pyrazine 117.9 117.2 0.7
C4H4N2 1,3-Diazine 117.9 116.6 1.3
C4H4N2 Pyridazine 111.7 114.9 -3.2
C3H3NO Oxazole 121.9 121.8 0.1
C3H3NO Oxazole 127.9 128.3 -0.4
C3H4N2 1H-Pyrazole 121.4 121.8 -0.4
C3H4N2 1H-Pyrazole 119.3 119.6 -0.3
C2H5N Aziridine 114.3 114.6 -0.4
C2H5N Aziridine 118.3 118.7 -0.4
CH3NHCH3 Dimethylamine 113.8 113.9 -0.1
CH3NHCH3 Dimethylamine 108.2 109.3 -1.1
CH3NHCH3 Dimethylamine 109.7 109.9 -0.2
C4H5N Pyrrole 121.5 121.3 0.2
CH3NO2 Methane, nitro- 107.2 106.5 0.7
N(CH3)3 Trimethylamine 110.1 109.9 0.2
N(CH3)3 Trimethylamine 111.7 112.7 -1.0
CH2NOH formaldoxime 115.6 116.4 -0.8
CH2NOH formaldoxime 121.8 122.5 -0.8
CHONH2 formamide 112.7 112.6 0.1
HCN Hydrogen cyanide 180.0 180.0 0.0
C3H7NO dimethylformamide 110.1 108.1 2.0
C3H7NO dimethylformamide 117.0 112.1 4.9
CH2NH Methanimine 119.7 118.8 0.9
CH2NH Methanimine 123.4 124.7 -1.3

B1B95/aug-cc-pVDZ for aHCN

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H6N2O2 Dimethylnitroamine -10.1
Most positive difference C3H7NO dimethylformamide 4.9