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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 | -1809.337186 |
| Energy at 298.15K | -1809.342373 |
| HF Energy | -1807.788242 |
| Nuclear repulsion energy | 809.064980 |
| 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 | 783 | 739 | 0.00 | |||
| 2 | A1 | 603 | 570 | 0.00 | |||
| 3 | A1 | 245 | 232 | 0.00 | |||
| 4 | A2 | 800 | 755 | 0.00 | |||
| 5 | A2 | 294 | 278 | 0.00 | |||
| 6 | B1 | 798 | 754 | 0.00 | |||
| 7 | B1 | 373 | 353 | 0.00 | |||
| 8 | B2 | 1026 | 970 | 112.77 | |||
| 9 | B2 | 590 | 557 | 74.22 | |||
| 10 | B2 | 188 | 178 | 1.21 | |||
| 11 | E | 808 | 763 | 40.66 | |||
| 11 | E | 808 | 763 | 40.66 | |||
| 12 | E | 766 | 724 | 91.38 | |||
| 12 | E | 766 | 724 | 91.38 | |||
| 13 | E | 562 | 531 | 3.39 | |||
| 13 | E | 562 | 531 | 3.39 | |||
| 14 | E | 353 | 333 | 23.21 | |||
| 14 | E | 353 | 333 | 23.21 |
| A | B | C |
|---|---|---|
| 0.05208 | 0.05208 | 0.04217 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.288 | 1.288 | 0.000 |
| N2 | -1.288 | 1.288 | 0.000 |
| N3 | -1.288 | -1.288 | 0.000 |
| N4 | 1.288 | -1.288 | 0.000 |
| S5 | 0.000 | 1.293 | 0.984 |
| S6 | 0.000 | -1.293 | 0.984 |
| S7 | 1.293 | 0.000 | -0.984 |
| S8 | -1.293 | 0.000 | -0.984 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.5759 | 3.6428 | 2.5759 | 1.6207 | 3.0479 | 1.6207 | 3.0479 | N2 | 2.5759 | 2.5759 | 3.6428 | 1.6207 | 3.0479 | 3.0479 | 1.6207 | N3 | 3.6428 | 2.5759 | 2.5759 | 3.0479 | 1.6207 | 3.0479 | 1.6207 | N4 | 2.5759 | 3.6428 | 2.5759 | 3.0479 | 1.6207 | 1.6207 | 3.0479 | S5 | 1.6207 | 1.6207 | 3.0479 | 3.0479 | 2.5867 | 2.6865 | 2.6865 | S6 | 3.0479 | 3.0479 | 1.6207 | 1.6207 | 2.5867 | 2.6865 | 2.6865 | S7 | 1.6207 | 3.0479 | 3.0479 | 1.6207 | 2.6865 | 2.6865 | 2.5867 | S8 | 3.0479 | 1.6207 | 1.6207 | 3.0479 | 2.6865 | 2.6865 | 2.5867 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 105.249 | N1 | S7 | N4 | 105.249 | |
| N2 | S8 | N3 | 105.249 | N3 | S6 | N4 | 105.249 | |
| S5 | N1 | S7 | 111.950 | S5 | N2 | S8 | 111.950 | |
| S6 | N3 | S8 | 111.950 | S6 | N4 | S7 | 111.950 |