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 |
---|---|---|---|---|
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CH2NOH | formaldoxime | 121.8 | 122.8 | -1.1 |
CH2NOH | formaldoxime | 115.6 | 116.6 | -1.0 |
CH3NO2 | Methane, nitro- | 107.2 | 106.9 | 0.3 |
CH3NHCH3 | Dimethylamine | 109.7 | 23.2 | 86.5 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.4 | -1.2 |
CH3NHCH3 | Dimethylamine | 113.8 | 108.9 | 4.9 |
C2H5N | Aziridine | 118.3 | 118.9 | -0.6 |
C2H5N | Aziridine | 114.3 | 114.6 | -0.3 |
C3H3NO | Oxazole | 127.9 | 128.2 | -0.3 |
C3H3NO | Oxazole | 121.9 | 121.5 | 0.4 |
CH3NC | methyl isocyanide | 109.6 | 109.5 | 0.1 |
CH3NO | nitrosomethane | 111.1 | 110.8 | 0.2 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
CH2NH | Methanimine | 123.4 | 125.4 | -2.0 |
CH2NH | Methanimine | 119.7 | 118.5 | 1.2 |
CCSD(T)/6-31G* for aHCN
14 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.0 |
Most positive difference | CH3NHCH3 | Dimethylamine | 86.5 |