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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 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1809.360101 |
| Energy at 298.15K | -1809.365181 |
| HF Energy | -1807.786685 |
| Nuclear repulsion energy | 807.549611 |
| 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 | 761 | 727 | 0.00 | |||
| 2 | A1 | 590 | 564 | 0.00 | |||
| 3 | A1 | 244 | 233 | 0.00 | |||
| 4 | A2 | 779 | 744 | 0.00 | |||
| 5 | A2 | 286 | 274 | 0.00 | |||
| 6 | B1 | 778 | 743 | 0.00 | |||
| 7 | B1 | 366 | 350 | 0.00 | |||
| 8 | B2 | 985 | 941 | 81.20 | |||
| 9 | B2 | 575 | 550 | 66.85 | |||
| 10 | B2 | 207 | 198 | 0.90 | |||
| 11 | E | 794 | 759 | 13.41 | |||
| 11 | E | 794 | 759 | 13.42 | |||
| 12 | E | 744 | 711 | 95.07 | |||
| 12 | E | 744 | 711 | 95.07 | |||
| 13 | E | 550 | 526 | 3.26 | |||
| 13 | E | 550 | 526 | 3.26 | |||
| 14 | E | 340 | 325 | 24.42 | |||
| 14 | E | 340 | 325 | 24.41 |
| A | B | C |
|---|---|---|
| 0.05185 | 0.05185 | 0.04230 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.292 | 1.292 | 0.000 |
| N2 | -1.292 | 1.292 | 0.000 |
| N3 | -1.292 | -1.292 | 0.000 |
| N4 | 1.292 | -1.292 | 0.000 |
| S5 | 0.000 | 1.286 | 0.992 |
| S6 | 0.000 | -1.286 | 0.992 |
| S7 | 1.286 | 0.000 | -0.992 |
| S8 | -1.286 | 0.000 | -0.992 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.5840 | 3.6543 | 2.5840 | 1.6289 | 3.0495 | 1.6289 | 3.0495 | N2 | 2.5840 | 2.5840 | 3.6543 | 1.6289 | 3.0495 | 3.0495 | 1.6289 | N3 | 3.6543 | 2.5840 | 2.5840 | 3.0495 | 1.6289 | 3.0495 | 1.6289 | N4 | 2.5840 | 3.6543 | 2.5840 | 3.0495 | 1.6289 | 1.6289 | 3.0495 | S5 | 1.6289 | 1.6289 | 3.0495 | 3.0495 | 2.5721 | 2.6915 | 2.6915 | S6 | 3.0495 | 3.0495 | 1.6289 | 1.6289 | 2.5721 | 2.6915 | 2.6915 | S7 | 1.6289 | 3.0495 | 3.0495 | 1.6289 | 2.6915 | 2.6915 | 2.5721 | S8 | 3.0495 | 1.6289 | 1.6289 | 3.0495 | 2.6915 | 2.6915 | 2.5721 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 104.964 | N1 | S7 | N4 | 104.964 | |
| N2 | S8 | N3 | 104.964 | N3 | S6 | N4 | 104.964 | |
| S5 | N1 | S7 | 111.413 | S5 | N2 | S8 | 111.413 | |
| S6 | N3 | S8 | 111.413 | S6 | N4 | S7 | 111.413 |