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 | 111.7 | 5.3 |
C3H7NO | dimethylformamide | 110.1 | 106.6 | 3.5 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 111.4 | 1.3 |
CH2NOH | formaldoxime | 121.8 | 123.2 | -1.4 |
CH2NOH | formaldoxime | 115.6 | 117.4 | -1.8 |
CH3NO2 | Methane, nitro- | 107.2 | 107.3 | -0.1 |
C4H5N | Pyrrole | 121.5 | 121.4 | 0.1 |
C3H3NO | Oxazole | 127.9 | 129.6 | -1.7 |
C3H3NO | Oxazole | 121.9 | 122.2 | -0.3 |
C4H4N2 | Pyrazine | 117.9 | 117.0 | 0.8 |
CH3NC | methyl isocyanide | 109.6 | 109.3 | 0.3 |
CH3NO | nitrosomethane | 111.1 | 109.0 | 2.0 |
CH3NO | nitrosomethane | 107.3 | 106.9 | 0.4 |
CH2NH | Methanimine | 123.4 | 126.3 | -2.9 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
QCISD/3-21G* for aHCN
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-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.9 |
Most positive difference | C3H7NO | dimethylformamide | 5.3 |