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 |
---|---|---|---|---|
C3H7NO | dimethylformamide | 117.0 | 111.5 | 5.5 |
C3H7NO | dimethylformamide | 110.1 | 108.1 | 2.0 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CH2NOH | formaldoxime | 121.8 | 122.5 | -0.7 |
CH2NOH | formaldoxime | 115.6 | 116.8 | -1.2 |
CH3NO2 | Methane, nitro- | 107.2 | 107.0 | 0.2 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.8 | -0.1 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.3 | -1.1 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.1 | -0.3 |
C2H5N | Aziridine | 118.3 | 118.9 | -0.6 |
C2H5N | Aziridine | 114.3 | 114.8 | -0.5 |
C3H3NO | Oxazole | 127.9 | 127.9 | 0.0 |
C3H3NO | Oxazole | 121.9 | 121.9 | -0.0 |
C4H4N2 | Pyrazine | 117.9 | 117.0 | 0.9 |
CH3NC | methyl isocyanide | 109.6 | 109.6 | -0.0 |
CH3NO | nitrosomethane | 111.1 | 111.1 | -0.1 |
CH3NO | nitrosomethane | 107.3 | 107.2 | 0.1 |
CH2NH | Methanimine | 123.4 | 125.1 | -1.7 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
CCD/cc-pVDZ for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -1.7 |
Most positive difference | C3H7NO | dimethylformamide | 5.5 |