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 | 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
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 |