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 | -409.366092 |
Energy at 298.15K | |
HF Energy | -408.078867 |
Nuclear repulsion energy | 242.349616 |
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 | 1452 | 1373 | 0.00 | |||
2 | Ag | 859 | 812 | 0.00 | |||
3 | Ag | 365 | 345 | 0.00 | |||
4 | Au | 91 | 86 | 0.00 | |||
5 | B1u | 1363 | 1289 | 346.60 | |||
6 | B1u | 794 | 751 | 185.79 | |||
7 | B2g | 788 | 745 | 0.00 | |||
8 | B2u | 1897 | 1793 | 650.65 | |||
9 | B2u | 294 | 278 | 0.06 | |||
10 | B3g | 1863 | 1761 | 0.00 | |||
11 | B3g | 562 | 532 | 0.00 | |||
12 | B3u | 504 | 477 | 21.28 |
A | B | C |
---|---|---|
0.21985 | 0.13402 | 0.08326 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.832 |
N2 | 0.000 | 0.000 | -0.832 |
O3 | 0.000 | 1.095 | 1.290 |
O4 | 0.000 | -1.095 | 1.290 |
O5 | 0.000 | 1.095 | -1.290 |
O6 | 0.000 | -1.095 | -1.290 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6632 | 1.1867 | 1.1867 | 2.3871 | 2.3871 | N2 | 1.6632 | 2.3871 | 2.3871 | 1.1867 | 1.1867 | O3 | 1.1867 | 2.3871 | 2.1895 | 2.5793 | 3.3833 | O4 | 1.1867 | 2.3871 | 2.1895 | 3.3833 | 2.5793 | O5 | 2.3871 | 1.1867 | 2.5793 | 3.3833 | 2.1895 | O6 | 2.3871 | 1.1867 | 3.3833 | 2.5793 | 2.1895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.706 | N1 | N2 | O6 | 112.706 | |
N2 | N1 | O3 | 112.706 | N2 | N1 | O4 | 112.706 | |
O3 | N1 | O4 | 134.587 | O5 | N2 | O6 | 134.587 |