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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 | -1808.616754 |
| Energy at 298.15K | -1808.621992 |
| HF Energy | -1807.647496 |
| Nuclear repulsion energy | 809.150723 |
| 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 | 807 | 749 | 0.00 | |||
| 2 | A1 | 625 | 580 | 0.00 | |||
| 3 | A1 | 230 | 213 | 0.00 | |||
| 4 | A2 | 854 | 794 | 0.00 | |||
| 5 | A2 | 304 | 283 | 0.00 | |||
| 6 | B1 | 805 | 748 | 0.00 | |||
| 7 | B1 | 384 | 357 | 0.00 | |||
| 8 | B2 | 1094 | 1016 | 131.99 | |||
| 9 | B2 | 629 | 585 | 119.66 | |||
| 10 | B2 | 189 | 176 | 1.66 | |||
| 11 | E | 815 | 757 | 25.06 | |||
| 11 | E | 815 | 757 | 25.06 | |||
| 12 | E | 779 | 724 | 153.65 | |||
| 12 | E | 779 | 724 | 153.65 | |||
| 13 | E | 574 | 533 | 5.63 | |||
| 13 | E | 574 | 533 | 5.63 | |||
| 14 | E | 344 | 320 | 61.10 | |||
| 14 | E | 344 | 320 | 61.11 |
| A | B | C |
|---|---|---|
| 0.05200 | 0.05200 | 0.04174 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.274 | 1.274 | 0.000 |
| N2 | -1.274 | 1.274 | 0.000 |
| N3 | -1.274 | -1.274 | 0.000 |
| N4 | 1.274 | -1.274 | 0.000 |
| S5 | 0.000 | 1.318 | 0.978 |
| S6 | 0.000 | -1.318 | 0.978 |
| S7 | 1.318 | 0.000 | -0.978 |
| S8 | -1.318 | 0.000 | -0.978 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.5482 | 3.6037 | 2.5482 | 1.6066 | 3.0489 | 1.6066 | 3.0489 | N2 | 2.5482 | 2.5482 | 3.6037 | 1.6066 | 3.0489 | 3.0489 | 1.6066 | N3 | 3.6037 | 2.5482 | 2.5482 | 3.0489 | 1.6066 | 3.0489 | 1.6066 | N4 | 2.5482 | 3.6037 | 2.5482 | 3.0489 | 1.6066 | 1.6066 | 3.0489 | S5 | 1.6066 | 1.6066 | 3.0489 | 3.0489 | 2.6351 | 2.7011 | 2.7011 | S6 | 3.0489 | 3.0489 | 1.6066 | 1.6066 | 2.6351 | 2.7011 | 2.7011 | S7 | 1.6066 | 3.0489 | 3.0489 | 1.6066 | 2.7011 | 2.7011 | 2.6351 | S8 | 3.0489 | 1.6066 | 1.6066 | 3.0489 | 2.7011 | 2.7011 | 2.6351 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 104.938 | N1 | S7 | N4 | 104.938 | |
| N2 | S8 | N3 | 104.938 | N3 | S6 | N4 | 104.938 | |
| S5 | N1 | S7 | 114.411 | S5 | N2 | S8 | 114.411 | |
| S6 | N3 | S8 | 114.411 | S6 | N4 | S7 | 114.411 |