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 | 112.8 | 4.2 |
C3H7NO | dimethylformamide | 110.1 | 109.1 | 1.0 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 113.1 | -0.4 |
CH2NOH | formaldoxime | 121.8 | 122.4 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 117.2 | -1.6 |
CH3NO2 | Methane, nitro- | 107.2 | 106.4 | 0.8 |
C3H3NO | Oxazole | 127.9 | 128.3 | -0.4 |
C3H3NO | Oxazole | 121.9 | 122.0 | -0.1 |
C4H4N2 | 1,3-Diazine | 117.9 | 116.8 | 1.1 |
CH3NC | methyl isocyanide | 109.6 | 109.5 | 0.1 |
CH3NO | nitrosomethane | 111.1 | 111.3 | -0.2 |
CH3NO | nitrosomethane | 107.3 | 107.1 | 0.1 |
HF/6-31+G** for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NOH | formaldoxime | -1.6 |
Most positive difference | C3H7NO | dimethylformamide | 4.2 |