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 | -409.634776 |
Energy at 298.15K | |
HF Energy | -408.183245 |
Nuclear repulsion energy | 238.130312 |
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 | 1392 | 1327 | ||||
2 | Ag | 820 | 782 | ||||
3 | Ag | 281 | 268 | ||||
4 | Au | 93 | 89 | ||||
5 | B1u | 1281 | 1221 | ||||
6 | B1u | 753 | 718 | ||||
7 | B2g | 703 | 670 | ||||
8 | B2u | 1793 | 1710 | ||||
9 | B2u | 238 | 227 | ||||
10 | B3g | 1749 | 1668 | ||||
11 | B3g | 490 | 467 | ||||
12 | B3u | 445 | 424 |
A | B | C |
---|---|---|
0.21699 | 0.12531 | 0.07943 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.872 |
N2 | 0.000 | 0.000 | -0.872 |
O3 | 0.000 | 1.102 | 1.330 |
O4 | 0.000 | -1.102 | 1.330 |
O5 | 0.000 | 1.102 | -1.330 |
O6 | 0.000 | -1.102 | -1.330 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7443 | 1.1934 | 1.1934 | 2.4628 | 2.4628 | N2 | 1.7443 | 2.4628 | 2.4628 | 1.1934 | 1.1934 | O3 | 1.1934 | 2.4628 | 2.2039 | 2.6606 | 3.4549 | O4 | 1.1934 | 2.4628 | 2.2039 | 3.4549 | 2.6606 | O5 | 2.4628 | 1.1934 | 2.6606 | 3.4549 | 2.2039 | O6 | 2.4628 | 1.1934 | 3.4549 | 2.6606 | 2.2039 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.577 | N1 | N2 | O6 | 112.577 | |
N2 | N1 | O3 | 112.577 | N2 | N1 | O4 | 112.577 | |
O3 | N1 | O4 | 134.846 | O5 | N2 | O6 | 134.846 |