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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 | -1809.457594 |
| Energy at 298.15K | -1809.461998 |
| HF Energy | -1807.748905 |
| Nuclear repulsion energy | 764.180170 |
| 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 | 667 | 635 | 0.00 | |||
| 2 | A1 | 534 | 509 | 0.00 | |||
| 3 | A1 | 144 | 137 | 0.00 | |||
| 4 | A2 | 716 | 682 | 0.00 | |||
| 5 | A2 | 167 | 159 | 0.00 | |||
| 6 | B1 | 684 | 652 | 0.00 | |||
| 7 | B1 | 288 | 274 | 0.00 | |||
| 8 | B2 | 963 | 917 | 31.11 | |||
| 9 | B2 | 504 | 480 | 54.66 | |||
| 10 | B2 | 148 | 141 | 0.01 | |||
| 11 | E | 1426 | 1359 | 2118.42 | |||
| 11 | E | 1426 | 1359 | 2118.42 | |||
| 12 | E | 687 | 655 | 11.15 | |||
| 12 | E | 687 | 655 | 11.15 | |||
| 13 | E | 466 | 444 | 45.46 | |||
| 13 | E | 466 | 444 | 45.46 | |||
| 14 | E | 342 | 326 | 7.95 | |||
| 14 | E | 342 | 326 | 7.95 |
| A | B | C |
|---|---|---|
| 0.04681 | 0.04681 | 0.03403 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.340 | 1.340 | 0.000 |
| N2 | -1.340 | 1.340 | 0.000 |
| N3 | -1.340 | -1.340 | 0.000 |
| N4 | 1.340 | -1.340 | 0.000 |
| S5 | 0.000 | 1.517 | 0.937 |
| S6 | 0.000 | -1.517 | 0.937 |
| S7 | 1.517 | 0.000 | -0.937 |
| S8 | -1.517 | 0.000 | -0.937 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.6795 | 3.7894 | 2.6795 | 1.6448 | 3.2917 | 1.6448 | 3.2917 | N2 | 2.6795 | 2.6795 | 3.7894 | 1.6448 | 3.2917 | 3.2917 | 1.6448 | N3 | 3.7894 | 2.6795 | 2.6795 | 3.2917 | 1.6448 | 3.2917 | 1.6448 | N4 | 2.6795 | 3.7894 | 2.6795 | 3.2917 | 1.6448 | 1.6448 | 3.2917 | S5 | 1.6448 | 1.6448 | 3.2917 | 3.2917 | 3.0342 | 2.8493 | 2.8493 | S6 | 3.2917 | 3.2917 | 1.6448 | 1.6448 | 3.0342 | 2.8493 | 2.8493 | S7 | 1.6448 | 3.2917 | 3.2917 | 1.6448 | 2.8493 | 2.8493 | 3.0342 | S8 | 3.2917 | 1.6448 | 1.6448 | 3.2917 | 2.8493 | 2.8493 | 3.0342 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 109.086 | N1 | S7 | N4 | 109.086 | |
| N2 | S8 | N3 | 109.086 | N3 | S6 | N4 | 109.086 | |
| S5 | N1 | S7 | 120.035 | S5 | N2 | S8 | 120.035 | |
| S6 | N3 | S8 | 120.035 | S6 | N4 | S7 | 120.035 |