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 | 123.5 | -4.2 |
NH2CONH2 | Urea | 112.8 | 117.1 | -4.3 |
C6H5NH2 | aniline | 114.9 | 120.9 | -6.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.2 | -4.8 |
CH3NH2 | methyl amine | 111.0 | 116.1 | -5.1 |
CH3CH2NH2 | Ethylamine | 111.1 | 116.2 | -5.1 |
CHONH2 | formamide | 118.5 | 121.5 | -3.0 |
CHONH2 | formamide | 120.0 | 119.2 | 0.8 |
HNCO | Isocyanic acid | 123.9 | 180.0 | -56.1 |
C4H5N | Pyrrole | 125.1 | 125.2 | -0.1 |
CHSNH2 | thioformamide | 117.9 | 121.7 | -3.8 |
CHSNH2 | thioformamide | 120.4 | 119.7 | 0.7 |
CH3NHCH3 | Dimethylamine | 108.9 | 113.7 | -4.8 |
HNCNH | diiminomethane | 118.6 | 128.6 | -10.0 |
C2H5N | Aziridine | 109.3 | 115.1 | -5.8 |
CH2NH | Methanimine | 110.5 | 114.8 | -4.3 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/CEP-31G for aHNC
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-60 | -55 | -50 | -45 | -40 | -35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -56.1 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.8 |