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 | -409.314693 |
Energy at 298.15K | |
HF Energy | -408.177293 |
Nuclear repulsion energy | 241.957018 |
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 | 1475 | 1380 | 0.00 | |||
2 | Ag | 879 | 822 | 0.00 | |||
3 | Ag | 350 | 328 | 0.00 | |||
4 | Au | 53 | 49 | 0.00 | |||
5 | B1u | 1389 | 1299 | 440.25 | |||
6 | B1u | 815 | 762 | 229.88 | |||
7 | B2g | 685 | 641 | 0.00 | |||
8 | B2u | 1942 | 1816 | 838.94 | |||
9 | B2u | 296 | 277 | 0.13 | |||
10 | B3g | 1903 | 1780 | 0.00 | |||
11 | B3g | 563 | 527 | 0.00 | |||
12 | B3u | 476 | 445 | 18.89 |
A | B | C |
---|---|---|
0.22373 | 0.13002 | 0.08223 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.847 |
N2 | 0.000 | 0.000 | -0.847 |
O3 | 0.000 | 1.085 | 1.308 |
O4 | 0.000 | -1.085 | 1.308 |
O5 | 0.000 | 1.085 | -1.308 |
O6 | 0.000 | -1.085 | -1.308 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6949 | 1.1791 | 1.1791 | 2.4136 | 2.4136 | N2 | 1.6949 | 2.4136 | 2.4136 | 1.1791 | 1.1791 | O3 | 1.1791 | 2.4136 | 2.1704 | 2.6169 | 3.3998 | O4 | 1.1791 | 2.4136 | 2.1704 | 3.3998 | 2.6169 | O5 | 2.4136 | 1.1791 | 2.6169 | 3.3998 | 2.1704 | O6 | 2.4136 | 1.1791 | 3.3998 | 2.6169 | 2.1704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 113.017 | N1 | N2 | O6 | 113.017 | |
N2 | N1 | O3 | 113.017 | N2 | N1 | O4 | 113.017 | |
O3 | N1 | O4 | 133.965 | O5 | N2 | O6 | 133.965 |