Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1Ag |
hartrees | |
---|---|
Energy at 0K | -82.918524 |
Energy at 298.15K | -82.921643 |
HF Energy | -81.798912 |
Nuclear repulsion energy | 124.455976 |
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 | 1391 | 1321 | 0.00 | |||
2 | Ag | 782 | 743 | 0.00 | |||
3 | Ag | 244 | 232 | 0.00 | |||
4 | Au | 100 | 95 | 0.00 | |||
5 | B1u | 1269 | 1205 | 397.83 | |||
6 | B1u | 710 | 674 | 216.53 | |||
7 | B2g | 628 | 596 | 0.00 | |||
8 | B2u | 1967 | 1868 | 218.53 | |||
9 | B2u | 188 | 179 | 0.08 | |||
10 | B3g | 1936 | 1838 | 0.00 | |||
11 | B3g | 462 | 438 | 0.00 | |||
12 | B3u | 396 | 376 | 4.93 |
A | B | C |
---|---|---|
0.20433 | 0.11391 | 0.07314 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.918 |
N2 | 0.000 | 0.000 | -0.918 |
O3 | 0.000 | 1.136 | 1.394 |
O4 | 0.000 | -1.136 | 1.394 |
O5 | 0.000 | 1.136 | -1.394 |
O6 | 0.000 | -1.136 | -1.394 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.8362 | 1.2314 | 1.2314 | 2.5762 | 2.5762 | N2 | 1.8362 | 2.5762 | 2.5762 | 1.2314 | 1.2314 | O3 | 1.2314 | 2.5762 | 2.2711 | 2.7887 | 3.5965 | O4 | 1.2314 | 2.5762 | 2.2711 | 3.5965 | 2.7887 | O5 | 2.5762 | 1.2314 | 2.7887 | 3.5965 | 2.2711 | O6 | 2.5762 | 1.2314 | 3.5965 | 2.7887 | 2.2711 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.752 | N1 | N2 | O6 | 112.752 | |
N2 | N1 | O3 | 112.752 | N2 | N1 | O4 | 112.752 | |
O3 | N1 | O4 | 134.495 | O5 | N2 | O6 | 134.495 |
Electronic state