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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 | -1800.028245 |
| Energy at 298.15K | |
| HF Energy | -1798.878577 |
| Nuclear repulsion energy | 729.249868 |
| 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 | 584 | 556 | 0.00 | |||
| 2 | A1 | 506 | 481 | 0.00 | |||
| 3 | A1 | 127 | 120 | 0.00 | |||
| 4 | A2 | 554 | 527 | 0.00 | |||
| 5 | A2 | 5i | 4i | 0.00 | |||
| 6 | B1 | 595 | 566 | 0.00 | |||
| 7 | B1 | 278 | 264 | 0.00 | |||
| 8 | B2 | 880 | 837 | 15.32 | |||
| 9 | B2 | 489 | 465 | 70.63 | |||
| 10 | B2 | 135 | 128 | 1.36 | |||
| 11 | E | 4869 | 4632 | 605541.70 | |||
| 11 | E | 4869 | 4632 | 605541.50 | |||
| 12 | E | 1198 | 1140 | 192.88 | |||
| 12 | E | 1198 | 1140 | 192.88 | |||
| 13 | E | 504 | 480 | 39.21 | |||
| 13 | E | 504 | 480 | 39.21 | |||
| 14 | E | 441 | 419 | 15.90 | |||
| 14 | E | 441 | 419 | 15.90 |
| A | B | C |
|---|---|---|
| 0.04298 | 0.04298 | 0.02857 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.408 | 1.408 | 0.000 |
| N2 | -1.408 | 1.408 | 0.000 |
| N3 | -1.408 | -1.408 | 0.000 |
| N4 | 1.408 | -1.408 | 0.000 |
| S5 | 0.000 | 1.696 | 0.872 |
| S6 | 0.000 | -1.696 | 0.872 |
| S7 | 1.696 | 0.000 | -0.872 |
| S8 | -1.696 | 0.000 | -0.872 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.8160 | 3.9825 | 2.8160 | 1.6810 | 3.5184 | 1.6810 | 3.5184 | N2 | 2.8160 | 2.8160 | 3.9825 | 1.6810 | 3.5184 | 3.5184 | 1.6810 | N3 | 3.9825 | 2.8160 | 2.8160 | 3.5184 | 1.6810 | 3.5184 | 1.6810 | N4 | 2.8160 | 3.9825 | 2.8160 | 3.5184 | 1.6810 | 1.6810 | 3.5184 | S5 | 1.6810 | 1.6810 | 3.5184 | 3.5184 | 3.3926 | 2.9657 | 2.9657 | S6 | 3.5184 | 3.5184 | 1.6810 | 1.6810 | 3.3926 | 2.9657 | 2.9657 | S7 | 1.6810 | 3.5184 | 3.5184 | 1.6810 | 2.9657 | 2.9657 | 3.3926 | S8 | 3.5184 | 1.6810 | 1.6810 | 3.5184 | 2.9657 | 2.9657 | 3.3926 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 113.776 | N1 | S7 | N4 | 113.776 | |
| N2 | S8 | N3 | 113.776 | N3 | S6 | N4 | 113.776 | |
| S5 | N1 | S7 | 123.799 | S5 | N2 | S8 | 123.799 | |
| S6 | N3 | S8 | 123.799 | S6 | N4 | S7 | 123.799 |