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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 | -1799.317755 |
| Energy at 298.15K | |
| HF Energy | -1798.221407 |
| Nuclear repulsion energy | 656.469273 |
| 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 | 557 | 532 | 0.00 | |||
| 2 | A1 | 394 | 376 | 0.00 | |||
| 3 | A1 | 83 | 79 | 0.00 | |||
| 4 | A2 | 369 | 352 | 0.00 | |||
| 5 | A2 | 208i | 199i | 0.00 | |||
| 6 | B1 | 627 | 599 | 0.00 | |||
| 7 | B1 | 203 | 193 | 0.00 | |||
| 8 | B2 | 759 | 725 | 0.00 | |||
| 9 | B2 | 457 | 437 | 58.14 | |||
| 10 | B2 | 115 | 110 | 2.66 | |||
| 11 | E | 9473 | 9045 | 195114.70 | |||
| 11 | E | 9473 | 9045 | 195114.60 | |||
| 12 | E | 957 | 913 | 3251.89 | |||
| 12 | E | 957 | 913 | 3251.89 | |||
| 13 | E | 407 | 389 | 20.25 | |||
| 13 | E | 407 | 389 | 20.25 | |||
| 14 | E | 334 | 319 | 39.91 | |||
| 14 | E | 334 | 319 | 39.91 |
| A | B | C |
|---|---|---|
| 0.03511 | 0.03511 | 0.02129 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.581 | 1.581 | 0.000 |
| N2 | -1.581 | 1.581 | 0.000 |
| N3 | -1.581 | -1.581 | 0.000 |
| N4 | 1.581 | -1.581 | 0.000 |
| S5 | 0.000 | 2.001 | 0.811 |
| S6 | 0.000 | -2.001 | 0.811 |
| S7 | 2.001 | 0.000 | -0.811 |
| S8 | -2.001 | 0.000 | -0.811 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 3.1621 | 4.4718 | 3.1621 | 1.8260 | 3.9985 | 1.8260 | 3.9985 | N2 | 3.1621 | 3.1621 | 4.4718 | 1.8260 | 3.9985 | 3.9985 | 1.8260 | N3 | 4.4718 | 3.1621 | 3.1621 | 3.9985 | 1.8260 | 3.9985 | 1.8260 | N4 | 3.1621 | 4.4718 | 3.1621 | 3.9985 | 1.8260 | 1.8260 | 3.9985 | S5 | 1.8260 | 1.8260 | 3.9985 | 3.9985 | 4.0016 | 3.2619 | 3.2619 | S6 | 3.9985 | 3.9985 | 1.8260 | 1.8260 | 4.0016 | 3.2619 | 3.2619 | S7 | 1.8260 | 3.9985 | 3.9985 | 1.8260 | 3.2619 | 3.2619 | 4.0016 | S8 | 3.9985 | 1.8260 | 1.8260 | 3.9985 | 3.2619 | 3.2619 | 4.0016 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 119.957 | N1 | S7 | N4 | 119.957 | |
| N2 | S8 | N3 | 119.957 | N3 | S6 | N4 | 119.957 | |
| S5 | N1 | S7 | 126.553 | S5 | N2 | S8 | 126.553 | |
| S6 | N3 | S8 | 126.553 | S6 | N4 | S7 | 126.553 |