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 | -409.629024 |
Energy at 298.15K | |
HF Energy | -408.187410 |
Nuclear repulsion energy | 237.801864 |
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 | 1389 | 1318 | ||||
2 | Ag | 825 | 783 | ||||
3 | Ag | 285 | 270 | ||||
4 | Au | 89 | 84 | ||||
5 | B1u | 1280 | 1214 | ||||
6 | B1u | 761 | 722 | ||||
7 | B2g | 703 | 667 | ||||
8 | B2u | 1795 | 1702 | ||||
9 | B2u | 243 | 230 | ||||
10 | B3g | 1764 | 1674 | ||||
11 | B3g | 509 | 483 | ||||
12 | B3u | 447 | 424 |
A | B | C |
---|---|---|
0.21650 | 0.12491 | 0.07921 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.873 |
N2 | 0.000 | 0.000 | -0.873 |
O3 | 0.000 | 1.103 | 1.333 |
O4 | 0.000 | -1.103 | 1.333 |
O5 | 0.000 | 1.103 | -1.333 |
O6 | 0.000 | -1.103 | -1.333 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7457 | 1.1952 | 1.1952 | 2.4660 | 2.4660 | N2 | 1.7457 | 2.4660 | 2.4660 | 1.1952 | 1.1952 | O3 | 1.1952 | 2.4660 | 2.2064 | 2.6652 | 3.4600 | O4 | 1.1952 | 2.4660 | 2.2064 | 3.4600 | 2.6652 | O5 | 2.4660 | 1.1952 | 2.6652 | 3.4600 | 2.2064 | O6 | 2.4660 | 1.1952 | 3.4600 | 2.6652 | 2.2064 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.623 | N1 | N2 | O6 | 112.623 | |
N2 | N1 | O3 | 112.623 | N2 | N1 | O4 | 112.623 | |
O3 | N1 | O4 | 134.754 | O5 | N2 | O6 | 134.754 |