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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 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1807.872291 |
| Energy at 298.15K | -1807.875228 |
| HF Energy | -1807.064701 |
| Nuclear repulsion energy | 732.554792 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 599 | 599 | 0.00 | |||
| 2 | A1 | 521 | 521 | 0.00 | |||
| 3 | A1 | 219 | 219 | 0.00 | |||
| 4 | A2 | 565 | 565 | 0.00 | |||
| 5 | A2 | 202 | 202 | 0.00 | |||
| 6 | B1 | 551 | 551 | 0.00 | |||
| 7 | B1 | 304 | 304 | 0.00 | |||
| 8 | B2 | 797 | 797 | 20.84 | |||
| 9 | B2 | 456 | 456 | 67.43 | |||
| 10 | B2 | 167 | 167 | 0.09 | |||
| 11 | E | 645 | 645 | 1.17 | |||
| 11 | E | 645 | 645 | 1.17 | |||
| 12 | E | 480 | 480 | 39.41 | |||
| 12 | E | 480 | 480 | 39.42 | |||
| 13 | E | 437 | 437 | 49.71 | |||
| 13 | E | 437 | 437 | 49.71 | |||
| 14 | E | 88 | 88 | 9.59 | |||
| 14 | E | 88 | 88 | 9.59 |
| A | B | C |
|---|---|---|
| 0.04259 | 0.04259 | 0.03445 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.409 | 1.409 | 0.000 |
| N2 | -1.409 | 1.409 | 0.000 |
| N3 | -1.409 | -1.409 | 0.000 |
| N4 | 1.409 | -1.409 | 0.000 |
| S5 | 0.000 | 1.445 | 1.087 |
| S6 | 0.000 | -1.445 | 1.087 |
| S7 | 1.445 | 0.000 | -1.087 |
| S8 | -1.445 | 0.000 | -1.087 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.8184 | 3.9858 | 2.8184 | 1.7801 | 3.3633 | 1.7801 | 3.3633 | N2 | 2.8184 | 2.8184 | 3.9858 | 1.7801 | 3.3633 | 3.3633 | 1.7801 | N3 | 3.9858 | 2.8184 | 2.8184 | 3.3633 | 1.7801 | 3.3633 | 1.7801 | N4 | 2.8184 | 3.9858 | 2.8184 | 3.3633 | 1.7801 | 1.7801 | 3.3633 | S5 | 1.7801 | 1.7801 | 3.3633 | 3.3633 | 2.8892 | 2.9834 | 2.9834 | S6 | 3.3633 | 3.3633 | 1.7801 | 1.7801 | 2.8892 | 2.9834 | 2.9834 | S7 | 1.7801 | 3.3633 | 3.3633 | 1.7801 | 2.9834 | 2.9834 | 2.8892 | S8 | 3.3633 | 1.7801 | 1.7801 | 3.3633 | 2.9834 | 2.9834 | 2.8892 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 104.678 | N1 | S7 | N4 | 104.678 | |
| N2 | S8 | N3 | 104.678 | N3 | S6 | N4 | 104.678 | |
| S5 | N1 | S7 | 113.854 | S5 | N2 | S8 | 113.854 | |
| S6 | N3 | S8 | 113.854 | S6 | N4 | S7 | 113.854 |