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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 | -78.705532 |
| Energy at 298.15K | |
| HF Energy | -77.614949 |
| Nuclear repulsion energy | 155.625334 |
| 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 | 554 | 540 | 0.00 | |||
| 2 | A1 | 394 | 385 | 0.00 | |||
| 3 | A1 | 88 | 86 | 0.00 | |||
| 4 | A2 | 342 | 333 | 0.00 | |||
| 5 | A2 | 255i | 249i | 0.00 | |||
| 6 | B1 | 617 | 603 | 0.00 | |||
| 7 | B1 | 199 | 194 | 0.00 | |||
| 8 | B2 | 745 | 727 | 0.95 | |||
| 9 | B2 | 453 | 442 | 69.85 | |||
| 10 | B2 | 112 | 109 | 1.53 | |||
| 11 | E | 6789 | 6626 | 34774.79 | |||
| 11 | E | 6789 | 6626 | 34774.78 | |||
| 12 | E | 947 | 924 | 3958.75 | |||
| 12 | E | 947 | 924 | 3958.75 | |||
| 13 | E | 394 | 384 | 53.84 | |||
| 13 | E | 394 | 384 | 53.84 | |||
| 14 | E | 320 | 312 | 30.09 | |||
| 14 | E | 320 | 312 | 30.09 |
| A | B | C |
|---|---|---|
| 0.03436 | 0.03436 | 0.02117 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.580 | 1.580 | 0.000 |
| N2 | -1.580 | 1.580 | 0.000 |
| N3 | -1.580 | -1.580 | 0.000 |
| N4 | 1.580 | -1.580 | 0.000 |
| S5 | 0.000 | 2.009 | 0.850 |
| S6 | 0.000 | -2.009 | 0.850 |
| S7 | 2.009 | 0.000 | -0.850 |
| S8 | -2.009 | 0.000 | -0.850 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 3.1606 | 4.4697 | 3.1606 | 1.8452 | 4.0133 | 1.8452 | 4.0133 | N2 | 3.1606 | 3.1606 | 4.4697 | 1.8452 | 4.0133 | 4.0133 | 1.8452 | N3 | 4.4697 | 3.1606 | 3.1606 | 4.0133 | 1.8452 | 4.0133 | 1.8452 | N4 | 3.1606 | 4.4697 | 3.1606 | 4.0133 | 1.8452 | 1.8452 | 4.0133 | S5 | 1.8452 | 1.8452 | 4.0133 | 4.0133 | 4.0189 | 3.3119 | 3.3119 | S6 | 4.0133 | 4.0133 | 1.8452 | 1.8452 | 4.0189 | 3.3119 | 3.3119 | S7 | 1.8452 | 4.0133 | 4.0133 | 1.8452 | 3.3119 | 3.3119 | 4.0189 | S8 | 4.0133 | 1.8452 | 1.8452 | 4.0133 | 3.3119 | 3.3119 | 4.0189 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 117.837 | N1 | S7 | N4 | 117.837 | |
| N2 | S8 | N3 | 117.837 | N3 | S6 | N4 | 117.837 | |
| S5 | N1 | S7 | 127.649 | S5 | N2 | S8 | 127.649 | |
| S6 | N3 | S8 | 127.649 | S6 | N4 | S7 | 127.649 |