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 |
CHONH2 | formamide | 112.7 | 111.8 | 0.9 |
CH2NOH | formaldoxime | 121.8 | 122.4 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 116.6 | -1.0 |
C3H3NO | Oxazole | 127.9 | 128.6 | -0.7 |
C3H3NO | Oxazole | 121.9 | 121.6 | 0.3 |
CH3NC | methyl isocyanide | 109.6 | 110.3 | -0.7 |
CH3NO | nitrosomethane | 111.1 | 111.8 | -0.7 |
CH3NO | nitrosomethane | 107.3 | 106.8 | 0.5 |
CH2NH | Methanimine | 123.4 | 125.8 | -2.4 |
CH2NH | Methanimine | 119.7 | 118.4 | 1.3 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 112.3 | -10.4 |
LSDA/6-311G* for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-11 | -10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -10.4 |
Most positive difference | CH2NH | Methanimine | 1.3 |