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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 | -78.611505 |
| Energy at 298.15K | |
| HF Energy | -77.587401 |
| Nuclear repulsion energy | 154.233608 |
| 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 | 548 | 529 | 0.00 | |||
| 2 | A1 | 391 | 378 | 0.00 | |||
| 3 | A1 | 87 | 84 | 0.00 | |||
| 4 | A2 | 354 | 342 | 0.00 | |||
| 5 | A2 | 260i | 251i | 0.00 | |||
| 6 | B1 | 623 | 602 | 0.00 | |||
| 7 | B1 | 199 | 192 | 0.00 | |||
| 8 | B2 | 746 | 721 | 0.80 | |||
| 9 | B2 | 454 | 438 | 77.88 | |||
| 10 | B2 | 107 | 103 | 2.33 | |||
| 11 | E | 5021 | 4852 | 5732.66 | |||
| 11 | E | 5021 | 4852 | 5732.80 | |||
| 12 | E | 1004 | 970 | 6036.16 | |||
| 12 | E | 1004 | 970 | 6036.16 | |||
| 13 | E | 386 | 373 | 54.31 | |||
| 13 | E | 386 | 373 | 54.31 | |||
| 14 | E | 321 | 310 | 40.74 | |||
| 14 | E | 321 | 310 | 40.74 |
| A | B | C |
|---|---|---|
| 0.03374 | 0.03374 | 0.02037 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.596 | 1.596 | 0.000 |
| N2 | -1.596 | 1.596 | 0.000 |
| N3 | -1.596 | -1.596 | 0.000 |
| N4 | 1.596 | -1.596 | 0.000 |
| S5 | 0.000 | 2.059 | 0.819 |
| S6 | 0.000 | -2.059 | 0.819 |
| S7 | 2.059 | 0.000 | -0.819 |
| S8 | -2.059 | 0.000 | -0.819 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 3.1923 | 4.5146 | 3.1923 | 1.8527 | 4.0719 | 1.8527 | 4.0719 | N2 | 3.1923 | 3.1923 | 4.5146 | 1.8527 | 4.0719 | 4.0719 | 1.8527 | N3 | 4.5146 | 3.1923 | 3.1923 | 4.0719 | 1.8527 | 4.0719 | 1.8527 | N4 | 3.1923 | 4.5146 | 3.1923 | 4.0719 | 1.8527 | 1.8527 | 4.0719 | S5 | 1.8527 | 1.8527 | 4.0719 | 4.0719 | 4.1187 | 3.3411 | 3.3411 | S6 | 4.0719 | 4.0719 | 1.8527 | 1.8527 | 4.1187 | 3.3411 | 3.3411 | S7 | 1.8527 | 4.0719 | 4.0719 | 1.8527 | 3.3411 | 3.3411 | 4.1187 | S8 | 4.0719 | 1.8527 | 1.8527 | 4.0719 | 3.3411 | 3.3411 | 4.1187 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 118.975 | N1 | S7 | N4 | 118.975 | |
| N2 | S8 | N3 | 118.975 | N3 | S6 | N4 | 118.975 | |
| S5 | N1 | S7 | 128.759 | S5 | N2 | S8 | 128.759 | |
| S6 | N3 | S8 | 128.759 | S6 | N4 | S7 | 128.759 |