Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
NH2CONH2 | Urea | 119.2 | 110.6 | 8.6 |
NH2CONH2 | Urea | 112.8 | 109.5 | 3.2 |
CH3CSNH2 | Ethanethioamide | 124.0 | 117.3 | 6.7 |
CH3CSNH2 | Ethanethioamide | 114.4 | 115.8 | -1.4 |
CH3NH2 | methyl amine | 111.0 | 105.3 | 5.7 |
C4H5N | Pyrrole | 125.1 | 125.4 | -0.3 |
CHSNH2 | thioformamide | 117.9 | 122.3 | -4.4 |
CHSNH2 | thioformamide | 120.4 | 120.5 | -0.1 |
HNCNH | diiminomethane | 118.6 | 112.0 | 6.6 |
CH2NH | Methanimine | 110.5 | 106.9 | 3.6 |
HNCS | Isothiocyanic acid | 131.7 | 121.0 | 10.7 |
M06-2X/STO-3G for aHNC
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-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | -4.4 |
Most positive difference | HNCS | Isothiocyanic acid | 10.7 |