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 | -408.907653 |
Energy at 298.15K | |
HF Energy | -408.034988 |
Nuclear repulsion energy | 244.421306 |
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 | 1543 | 1428 | 0.00 | |||
2 | Ag | 900 | 833 | 0.00 | |||
3 | Ag | 409 | 379 | 0.00 | |||
4 | Au | 81 | 75 | 0.00 | |||
5 | B1u | 1459 | 1350 | 407.67 | |||
6 | B1u | 831 | 769 | 208.62 | |||
7 | B2g | 815 | 755 | 0.00 | |||
8 | B2u | 2002 | 1854 | 804.35 | |||
9 | B2u | 329 | 304 | 0.23 | |||
10 | B3g | 1970 | 1824 | 0.00 | |||
11 | B3g | 601 | 557 | 0.00 | |||
12 | B3u | 539 | 499 | 31.93 |
A | B | C |
---|---|---|
0.22277 | 0.13732 | 0.08495 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.814 |
N2 | 0.000 | 0.000 | -0.814 |
O3 | 0.000 | 1.088 | 1.276 |
O4 | 0.000 | -1.088 | 1.276 |
O5 | 0.000 | 1.088 | -1.276 |
O6 | 0.000 | -1.088 | -1.276 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6280 | 1.1817 | 1.1817 | 2.3562 | 2.3562 | N2 | 1.6280 | 2.3562 | 2.3562 | 1.1817 | 1.1817 | O3 | 1.1817 | 2.3562 | 2.1751 | 2.5524 | 3.3535 | O4 | 1.1817 | 2.3562 | 2.1751 | 3.3535 | 2.5524 | O5 | 2.3562 | 1.1817 | 2.5524 | 3.3535 | 2.1751 | O6 | 2.3562 | 1.1817 | 3.3535 | 2.5524 | 2.1751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 113.026 | N1 | N2 | O6 | 113.026 | |
N2 | N1 | O3 | 113.026 | N2 | N1 | O4 | 113.026 | |
O3 | N1 | O4 | 133.949 | O5 | N2 | O6 | 133.949 |