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 119.2 123.3 -4.1
NH2CONH2 Urea 112.8 116.9 -4.1
CH3CSNH2 Ethanethioamide 124.0 122.3 1.7
CH3CSNH2 Ethanethioamide 114.4 119.2 -4.8
CH3NH2 methyl amine 111.0 114.4 -3.4
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 123.9 136.9 -13.0
C4H5N Pyrrole 125.1 125.1 -0.0
CHSNH2 thioformamide 117.9 121.9 -4.0
CHSNH2 thioformamide 120.4 119.6 0.8
CH3NHCH3 Dimethylamine 108.9 112.1 -3.2
HNCNH diiminomethane 118.6 126.5 -7.9
C2H5N Aziridine 109.3 110.7 -1.3
CH2NH Methanimine 110.5 112.7 -2.2
HNCS Isothiocyanic acid 131.7 145.6 -13.9
HNC hydrogen isocyanide 180.0 180.0 0.0

BLYP/6-31G for aHNC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

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

  Species Name Difference (degrees)
Most negative difference HNCS Isothiocyanic acid -13.9
Most positive difference CH3CSNH2 Ethanethioamide 1.7