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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1809.565374 |
| Energy at 298.15K | -1809.570029 |
| HF Energy | -1807.593809 |
| Nuclear repulsion energy | 749.282819 |
| 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 | 637 | 604 | 0.00 | |||
| 2 | A1 | 545 | 517 | 0.00 | |||
| 3 | A1 | 138 | 131 | 0.00 | |||
| 4 | A2 | 686 | 651 | 0.00 | |||
| 5 | A2 | 131 | 124 | 0.00 | |||
| 6 | B1 | 654 | 620 | 0.00 | |||
| 7 | B1 | 283 | 269 | 0.00 | |||
| 8 | B2 | 963 | 914 | 37.49 | |||
| 9 | B2 | 514 | 488 | 80.90 | |||
| 10 | B2 | 140 | 133 | 0.68 | |||
| 11 | E | 2091 | 1984 | 16786.59 | |||
| 11 | E | 2091 | 1984 | 16786.59 | |||
| 12 | E | 767 | 728 | 143.38 | |||
| 12 | E | 767 | 728 | 143.38 | |||
| 13 | E | 536 | 509 | 183.71 | |||
| 13 | E | 536 | 509 | 183.71 | |||
| 14 | E | 433 | 411 | 0.26 | |||
| 14 | E | 433 | 411 | 0.26 |
| A | B | C |
|---|---|---|
| 0.04512 | 0.04512 | 0.03122 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.358 | 1.358 | 0.000 |
| N2 | -1.358 | 1.358 | 0.000 |
| N3 | -1.358 | -1.358 | 0.000 |
| N4 | 1.358 | -1.358 | 0.000 |
| S5 | 0.000 | 1.614 | 0.900 |
| S6 | 0.000 | -1.614 | 0.900 |
| S7 | 1.614 | 0.000 | -0.900 |
| S8 | -1.614 | 0.000 | -0.900 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.7169 | 3.8423 | 2.7169 | 1.6496 | 3.3900 | 1.6496 | 3.3900 | N2 | 2.7169 | 2.7169 | 3.8423 | 1.6496 | 3.3900 | 3.3900 | 1.6496 | N3 | 3.8423 | 2.7169 | 2.7169 | 3.3900 | 1.6496 | 3.3900 | 1.6496 | N4 | 2.7169 | 3.8423 | 2.7169 | 3.3900 | 1.6496 | 1.6496 | 3.3900 | S5 | 1.6496 | 1.6496 | 3.3900 | 3.3900 | 3.2283 | 2.9073 | 2.9073 | S6 | 3.3900 | 3.3900 | 1.6496 | 1.6496 | 3.2283 | 2.9073 | 2.9073 | S7 | 1.6496 | 3.3900 | 3.3900 | 1.6496 | 2.9073 | 2.9073 | 3.2283 | S8 | 3.3900 | 1.6496 | 1.6496 | 3.3900 | 2.9073 | 2.9073 | 3.2283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 110.878 | N1 | S7 | N4 | 110.878 | |
| N2 | S8 | N3 | 110.878 | N3 | S6 | N4 | 110.878 | |
| S5 | N1 | S7 | 123.577 | S5 | N2 | S8 | 123.577 | |
| S6 | N3 | S8 | 123.577 | S6 | N4 | S7 | 123.577 |