Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.21792 | 0.12233 | 0.07834 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rNN | 1.782 | 1 | 2 | 1972McC/Gun:4541 | |||
rNO | 1.190 | 1 | 3 | 1972McC/Gun:4541 | |||
aONO | 135.4 | 3 | 1 | 4 | 1972McC/Gun:4541 | ||
aNNO | 112.3 | 1 | 2 | 5 | 1972McC/Gun:4541 | derived from aONO |
Bond Type | Count |
---|---|
N-N | 1 |
N=O | 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0000 | 0.0000 | 0.0000 |
N2 | -1.7820 | 0.0000 | 0.0000 |
O3 | 0.4516 | 1.1010 | 0.0000 |
O4 | 0.4516 | -1.1010 | 0.0000 |
O5 | -2.2336 | 1.1010 | 0.0000 |
O6 | -2.2336 | -1.1010 | 0.0000 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7820 | 1.1900 | 1.1900 | 2.4902 | 2.4902 | |
N2 | 1.7820 | 2.4902 | 2.4902 | 1.1900 | 1.1900 | |
O3 | 1.1900 | 2.4902 | 2.2020 | 2.6851 | 3.4725 | |
O4 | 1.1900 | 2.4902 | 2.2020 | 3.4725 | 2.6851 | |
O5 | 2.4902 | 1.1900 | 2.6851 | 3.4725 | 2.2020 | |
O6 | 2.4902 | 1.1900 | 3.4725 | 2.6851 | 2.2020 |
squib | reference | DOI |
---|---|---|
1972McC/Gun:4541 | McClelland, B. W., Gunderson, G., Hedberg, K., Reinvestigation of the Structure of Dinitrogen Tetroxide, N2O4, by Gaseous Electron Diffraction, J. of Chem. Phys., 56 4541-4545. | 10.1063/1.1677901 |
1994Dom/And:6993 | Domenech, J.L.; Andrews, A.M.; Belov, S.P.; Fraser, G.T.; Lafferty, W.J. "Infrared diode-laser spectra of the (nu)9 and (nu)11 N-O stretching bands of N2O4." Journal of Chemical Physics. 100, 6993-6999 (1994) | 10.1063/1.466900 |
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