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
NH2CONH2 Urea 119.2 121.5 -2.3
NH2CONH2 Urea 112.8 116.2 -3.4
C6H5NH2 aniline 114.9 118.5 -3.6
CH3CSNH2 Ethanethioamide 124.0 122.1 1.9
CH3CSNH2 Ethanethioamide 114.4 119.5 -5.1
CH3NH2 methyl amine 111.0 114.2 -3.2
CH3CH2NH2 Ethylamine 111.1 113.7 -2.6
CHONH2 formamide 118.5 121.7 -3.2
CHONH2 formamide 120.0 119.4 0.6
HNCO Isocyanic acid 123.9 136.5 -12.6
C4H5N Pyrrole 125.1 125.0 0.1
CHSNH2 thioformamide 117.9 121.8 -3.9
CHSNH2 thioformamide 120.4 119.7 0.7
CH3NHCH3 Dimethylamine 108.9 112.1 -3.2
HNCNH diiminomethane 118.6 127.6 -9.0
C2H5N Aziridine 109.3 112.1 -2.7
CH2NH Methanimine 110.5 113.0 -2.5
HNCS Isothiocyanic acid 131.7 146.8 -15.1
HNC hydrogen isocyanide 180.0 180.0 0.0

MP2/6-31G for aHNC

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


Differences greater than 8 are in the 8 bin. Differences less than -16 are in the -16 bin.

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

  Species Name Difference (degrees)
Most negative difference HNCS Isothiocyanic acid -15.1
Most positive difference CH3CSNH2 Ethanethioamide 1.9