Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1Ag |
hartrees | |
---|---|
Energy at 0K | -409.104499 |
Energy at 298.15K | -409.108159 |
HF Energy | -408.029466 |
Nuclear repulsion energy | 241.190025 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1481 | 1389 | 0.00 | |||
2 | Ag | 849 | 797 | 0.00 | |||
3 | Ag | 349 | 328 | 0.00 | |||
4 | Au | 85 | 80 | 0.00 | |||
5 | B1u | 1413 | 1326 | 382.28 | |||
6 | B1u | 800 | 751 | 193.60 | |||
7 | B2g | 746 | 700 | 0.00 | |||
8 | B2u | 1981 | 1859 | 649.43 | |||
9 | B2u | 298 | 280 | 0.29 | |||
10 | B3g | 1944 | 1824 | 0.00 | |||
11 | B3g | 567 | 532 | 0.00 | |||
12 | B3u | 495 | 465 | 23.88 |
A | B | C |
---|---|---|
0.21876 | 0.13202 | 0.08233 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.870 |
N2 | 0.000 | 0.000 | -0.870 |
O3 | 0.000 | 1.099 | 1.323 |
O4 | 0.000 | -1.099 | 1.323 |
O5 | 0.000 | 1.099 | -1.323 |
O6 | 0.000 | -1.099 | -1.323 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7406 | 1.1885 | 1.1885 | 2.4535 | 2.4535 | N2 | 1.7406 | 2.4535 | 2.4535 | 1.1885 | 1.1885 | O3 | 1.1885 | 2.4535 | 2.1974 | 2.6469 | 3.4401 | O4 | 1.1885 | 2.4535 | 2.1974 | 3.4401 | 2.6469 | O5 | 2.4535 | 1.1885 | 2.6469 | 3.4401 | 2.1974 | O6 | 2.4535 | 1.1885 | 3.4401 | 2.6469 | 2.1974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.412 | N1 | N2 | O6 | 112.412 | |
N2 | N1 | O3 | 112.412 | N2 | N1 | O4 | 112.412 | |
O3 | N1 | O4 | 135.175 | O5 | N2 | O6 | 135.175 |