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 | 112.6 | 4.4 |
C3H7NO | dimethylformamide | 110.1 | 109.2 | 0.9 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 112.9 | -0.2 |
CH2NOH | formaldoxime | 121.8 | 122.4 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 117.3 | -1.7 |
CH3NO2 | Methane, nitro- | 107.2 | 106.3 | 0.9 |
CH3NO | nitrosomethane | 111.1 | 111.4 | -0.3 |
CH3NO | nitrosomethane | 107.3 | 107.2 | 0.1 |
CH2NH | Methanimine | 123.4 | 124.1 | -0.7 |
CH2NH | Methanimine | 119.7 | 119.4 | 0.3 |
HF/aug-cc-pVQZ 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 | CH2NOH | formaldoxime | -1.7 |
Most positive difference | C3H7NO | dimethylformamide | 4.4 |