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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 | -1809.139059 |
| Energy at 298.15K | -1809.144031 |
| HF Energy | -1807.663202 |
| Nuclear repulsion energy | 799.178662 |
| 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 | 764 | 713 | 0.00 | |||
| 2 | A1 | 592 | 553 | 0.00 | |||
| 3 | A1 | 232 | 217 | 0.00 | |||
| 4 | A2 | 772 | 721 | 0.00 | |||
| 5 | A2 | 283 | 264 | 0.00 | |||
| 6 | B1 | 765 | 714 | 0.00 | |||
| 7 | B1 | 366 | 342 | 0.00 | |||
| 8 | B2 | 1013 | 946 | 95.90 | |||
| 9 | B2 | 597 | 557 | 87.12 | |||
| 10 | B2 | 174 | 162 | 0.97 | |||
| 11 | E | 780 | 728 | 13.88 | |||
| 11 | E | 780 | 728 | 13.88 | |||
| 12 | E | 744 | 695 | 132.41 | |||
| 12 | E | 744 | 695 | 132.41 | |||
| 13 | E | 538 | 502 | 3.22 | |||
| 13 | E | 538 | 502 | 3.22 | |||
| 14 | E | 333 | 311 | 29.81 | |||
| 14 | E | 333 | 311 | 29.82 |
| A | B | C |
|---|---|---|
| 0.05075 | 0.05075 | 0.04101 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.297 | 1.297 | 0.000 |
| N2 | -1.297 | 1.297 | 0.000 |
| N3 | -1.297 | -1.297 | 0.000 |
| N4 | 1.297 | -1.297 | 0.000 |
| S5 | 0.000 | 1.320 | 0.995 |
| S6 | 0.000 | -1.320 | 0.995 |
| S7 | 1.320 | 0.000 | -0.995 |
| S8 | -1.320 | 0.000 | -0.995 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 2.5935 | 3.6677 | 2.5935 | 1.6346 | 3.0849 | 1.6346 | 3.0849 | N2 | 2.5935 | 2.5935 | 3.6677 | 1.6346 | 3.0849 | 3.0849 | 1.6346 | N3 | 3.6677 | 2.5935 | 2.5935 | 3.0849 | 1.6346 | 3.0849 | 1.6346 | N4 | 2.5935 | 3.6677 | 2.5935 | 3.0849 | 1.6346 | 1.6346 | 3.0849 | S5 | 1.6346 | 1.6346 | 3.0849 | 3.0849 | 2.6391 | 2.7281 | 2.7281 | S6 | 3.0849 | 3.0849 | 1.6346 | 1.6346 | 2.6391 | 2.7281 | 2.7281 | S7 | 1.6346 | 3.0849 | 3.0849 | 1.6346 | 2.7281 | 2.7281 | 2.6391 | S8 | 3.0849 | 1.6346 | 1.6346 | 3.0849 | 2.7281 | 2.7281 | 2.6391 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 104.987 | N1 | S7 | N4 | 104.987 | |
| N2 | S8 | N3 | 104.987 | N3 | S6 | N4 | 104.987 | |
| S5 | N1 | S7 | 113.120 | S5 | N2 | S8 | 113.120 | |
| S6 | N3 | S8 | 113.120 | S6 | N4 | S7 | 113.120 |