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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 124.0 | 122.1 | 1.9 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.3 | -4.9 |
CH3NH2 | methyl amine | 111.0 | 115.1 | -4.1 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.3 | 0.7 |
C4H5N | Pyrrole | 125.1 | 125.1 | -0.0 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.6 | 0.8 |
HNCNH | diiminomethane | 118.6 | 128.1 | -9.5 |
CH2NH | Methanimine | 110.5 | 113.6 | -3.1 |
HNCS | Isothiocyanic acid | 131.7 | 150.0 | -18.3 |
B2PLYP=FULL/6-31G for aHNC
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-20 | -18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -18.3 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.9 |