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 | -82.449174 |
Energy at 298.15K | -82.451859 |
HF Energy | -81.548877 |
Nuclear repulsion energy | 118.447512 |
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 | 1281 | 1250 | 0.00 | |||
2 | Ag | 719 | 702 | 0.00 | |||
3 | Ag | 191 | 186 | 0.00 | |||
4 | Au | 91 | 89 | 0.00 | |||
5 | B1u | 1154 | 1127 | 440.83 | |||
6 | B1u | 659 | 644 | 218.32 | |||
7 | B2g | 519 | 507 | 0.00 | |||
8 | B2u | 1973 | 1926 | 49.56 | |||
9 | B2u | 128 | 125 | 0.01 | |||
10 | B3g | 1932 | 1886 | 0.00 | |||
11 | B3g | 363 | 354 | 0.00 | |||
12 | B3u | 337 | 329 | 0.61 |
A | B | C |
---|---|---|
0.19135 | 0.09851 | 0.06503 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.997 |
N2 | 0.000 | 0.000 | -0.997 |
O3 | 0.000 | 1.173 | 1.497 |
O4 | 0.000 | -1.173 | 1.497 |
O5 | 0.000 | 1.173 | -1.497 |
O6 | 0.000 | -1.173 | -1.497 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.9935 | 1.2755 | 1.2755 | 2.7557 | 2.7557 | N2 | 1.9935 | 2.7557 | 2.7557 | 1.2755 | 1.2755 | O3 | 1.2755 | 2.7557 | 2.3469 | 2.9932 | 3.8036 | O4 | 1.2755 | 2.7557 | 2.3469 | 3.8036 | 2.9932 | O5 | 2.7557 | 1.2755 | 2.9932 | 3.8036 | 2.3469 | O6 | 2.7557 | 1.2755 | 3.8036 | 2.9932 | 2.3469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 113.073 | N1 | N2 | O6 | 113.073 | |
N2 | N1 | O3 | 113.073 | N2 | N1 | O4 | 113.073 | |
O3 | N1 | O4 | 133.854 | O5 | N2 | O6 | 133.854 |
Electronic state