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 | -409.122598 |
Energy at 298.15K | |
HF Energy | -408.037971 |
Nuclear repulsion energy | 239.346769 |
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 | 1459 | 1375 | 0.00 | |||
2 | Ag | 840 | 792 | 0.00 | |||
3 | Ag | 338 | 319 | 0.00 | |||
4 | Au | 68 | 64 | 0.00 | |||
5 | B1u | 1371 | 1292 | 410.71 | |||
6 | B1u | 779 | 734 | 210.28 | |||
7 | B2g | 721 | 679 | 0.00 | |||
8 | B2u | 1935 | 1824 | 731.84 | |||
9 | B2u | 278 | 262 | 0.03 | |||
10 | B3g | 1897 | 1788 | 0.00 | |||
11 | B3g | 542 | 510 | 0.00 | |||
12 | B3u | 482 | 454 | 19.09 |
A | B | C |
---|---|---|
0.21675 | 0.12884 | 0.08081 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.851 |
N2 | 0.000 | 0.000 | -0.851 |
O3 | 0.000 | 1.103 | 1.314 |
O4 | 0.000 | -1.103 | 1.314 |
O5 | 0.000 | 1.103 | -1.314 |
O6 | 0.000 | -1.103 | -1.314 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7027 | 1.1959 | 1.1959 | 2.4303 | 2.4303 | N2 | 1.7027 | 2.4303 | 2.4303 | 1.1959 | 1.1959 | O3 | 1.1959 | 2.4303 | 2.2051 | 2.6289 | 3.4313 | O4 | 1.1959 | 2.4303 | 2.2051 | 3.4313 | 2.6289 | O5 | 2.4303 | 1.1959 | 2.6289 | 3.4313 | 2.2051 | O6 | 2.4303 | 1.1959 | 3.4313 | 2.6289 | 2.2051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.784 | N1 | N2 | O6 | 112.784 | |
N2 | N1 | O3 | 112.784 | N2 | N1 | O4 | 112.784 | |
O3 | N1 | O4 | 134.432 | O5 | N2 | O6 | 134.432 |