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 |
---|---|---|---|---|
N2H4 | Hydrazine | 108.9 | 111.5 | -2.7 |
HN3 | hydrogen azide | 114.1 | 111.5 | 2.6 |
N2H2 | (E)-diazene | 106.9 | 105.3 | 1.6 |
MP2=FULL/3-21G* for aHNN
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -2.7 |
Most positive difference | HN3 | hydrogen azide | 2.6 |