Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
N2H4 | Hydrazine | 108.9 | 111.7 | -2.9 |
HN3 | hydrogen azide | 114.1 | 108.4 | 5.7 |
N2H2 | (E)-diazene | 106.9 | 105.9 | 0.9 |
CCSD(T)/6-31+G** for aHNN
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-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -2.9 |
Most positive difference | HN3 | hydrogen azide | 5.7 |