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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 | TD | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -408.359640 |
| Energy at 298.15K | -408.358105 |
| HF Energy | -407.020672 |
| Nuclear repulsion energy | 320.149616 |
| 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 | 2304 | 2217 | ||||
| 2 | E | 105 | 101 | ||||
| 3 | E | 105 | 101 | ||||
| 3 | T1 | 314 | 302 | ||||
| 4 | T1 | 314 | 302 | ||||
| 4 | T1 | 314 | 302 | ||||
| 5 | T2 | 2302 | 2214 | ||||
| 5 | T2 | 2302 | 2214 | ||||
| 5 | T2 | 2302 | 2214 | ||||
| 6 | T2 | 1088 | 1047 | ||||
| 6 | T2 | 1088 | 1047 | ||||
| 6 | T2 | 1088 | 1047 | ||||
| 7 | T2 | 583 | 561 | ||||
| 7 | T2 | 548 | 528 | ||||
| 7 | T2 | 548 | 527 | ||||
| 8 | T2 | 544 | 523 | ||||
| 8 | T2 | 544 | 523 | ||||
| 8 | T2 | 544 | 523 | ||||
| 9 | T2 | 141 | 136 | ||||
| 9 | T2 | 141 | 136 | ||||
| 9 | T2 | 141 | 135 |
| A | B | C |
|---|---|---|
| 0.05017 | 0.05017 | 0.05017 |
Point Group is Td
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.861 | 0.861 | 0.861 |
| C3 | -0.861 | -0.861 | 0.861 |
| C4 | -0.861 | 0.861 | -0.861 |
| C5 | 0.861 | -0.861 | -0.861 |
| N6 | 1.538 | 1.538 | 1.538 |
| N7 | -1.538 | -1.538 | 1.538 |
| N8 | -1.538 | 1.538 | -1.538 |
| N9 | 1.538 | -1.538 | -1.538 |
| C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4909 | 1.4909 | 1.4909 | 1.4909 | 2.6635 | 2.6635 | 2.6635 | 2.6635 | C2 | 1.4909 | 2.4347 | 2.4347 | 2.4347 | 1.1725 | 3.4590 | 3.4590 | 3.4590 | C3 | 1.4909 | 2.4347 | 2.4347 | 2.4347 | 3.4590 | 1.1725 | 3.4590 | 3.4590 | C4 | 1.4909 | 2.4347 | 2.4347 | 2.4347 | 3.4590 | 3.4590 | 1.1725 | 3.4590 | C5 | 1.4909 | 2.4347 | 2.4347 | 2.4347 | 3.4590 | 3.4590 | 3.4590 | 1.1725 | N6 | 2.6635 | 1.1725 | 3.4590 | 3.4590 | 3.4590 | 4.3494 | 4.3494 | 4.3494 | N7 | 2.6635 | 3.4590 | 1.1725 | 3.4590 | 3.4590 | 4.3494 | 4.3494 | 4.3494 | N8 | 2.6635 | 3.4590 | 3.4590 | 1.1725 | 3.4590 | 4.3494 | 4.3494 | 4.3494 | N9 | 2.6635 | 3.4590 | 3.4590 | 3.4590 | 1.1725 | 4.3494 | 4.3494 | 4.3494 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N6 | 180.000 | C1 | C3 | N7 | 180.000 | |
| C1 | C4 | N8 | 180.000 | C1 | C5 | N9 | 180.000 | |
| C2 | C1 | C3 | 109.471 | C2 | C1 | C4 | 109.471 | |
| C2 | C1 | C5 | 109.471 | C3 | C1 | C4 | 109.471 | |
| C3 | C1 | C5 | 109.471 | C4 | C1 | C5 | 109.471 |