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 | 114.9 | 4.3 |
NH2CONH2 | Urea | 112.8 | 111.6 | 1.1 |
CH3CSNH2 | Ethanethioamide | 124.0 | 120.9 | 3.1 |
CH3CSNH2 | Ethanethioamide | 114.4 | 118.6 | -4.2 |
CH3NH2 | methyl amine | 111.0 | 109.1 | 1.9 |
CH3CH2NH2 | Ethylamine | 111.1 | 108.8 | 2.3 |
HNCO | Isocyanic acid | 123.9 | 121.2 | 2.7 |
C4H5N | Pyrrole | 125.1 | 125.1 | 0.0 |
CHSNH2 | thioformamide | 117.9 | 121.4 | -3.5 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
HNCNH | diiminomethane | 118.6 | 115.5 | 3.1 |
C2H5N | Aziridine | 109.3 | 108.9 | 0.4 |
CH2NH | Methanimine | 110.5 | 109.1 | 1.4 |
HNCS | Isothiocyanic acid | 131.7 | 129.2 | 2.5 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
QCISD/6-311G** for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CSNH2 | Ethanethioamide | -4.2 |
Most positive difference | NH2CONH2 | Urea | 4.3 |