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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.801336 |
| Energy at 298.15K | |
| HF Energy | -188.122442 |
| Nuclear repulsion energy | 116.621563 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3614 | 3614 | 2.04 | |||
| 2 | A | 3515 | 3515 | 0.03 | |||
| 3 | A | 3177 | 3177 | 0.08 | |||
| 4 | A | 1777 | 1777 | 0.12 | |||
| 5 | A | 1646 | 1646 | 19.85 | |||
| 6 | A | 1338 | 1338 | 0.42 | |||
| 7 | A | 1287 | 1287 | 0.07 | |||
| 8 | A | 1045 | 1045 | 0.41 | |||
| 9 | A | 942 | 942 | 65.09 | |||
| 10 | A | 829 | 829 | 99.59 | |||
| 11 | A | 548 | 548 | 1.13 | |||
| 12 | A | 303 | 303 | 1.85 | |||
| 13 | A | 242 | 242 | 14.28 | |||
| 14 | B | 3613 | 3613 | 5.61 | |||
| 15 | B | 3514 | 3514 | 2.72 | |||
| 16 | B | 3179 | 3179 | 39.75 | |||
| 17 | B | 1655 | 1655 | 47.17 | |||
| 18 | B | 1396 | 1396 | 9.13 | |||
| 19 | B | 1177 | 1177 | 90.08 | |||
| 20 | B | 1134 | 1134 | 0.33 | |||
| 21 | B | 831 | 831 | 152.94 | |||
| 22 | B | 764 | 764 | 168.62 | |||
| 23 | B | 330 | 330 | 23.83 | |||
| 24 | B | 239 | 239 | 93.18 |
| A | B | C |
|---|---|---|
| 1.40490 | 0.13058 | 0.12139 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.319 | 0.594 | 0.030 |
| C2 | -0.319 | -0.594 | 0.030 |
| N3 | -0.319 | 1.866 | -0.109 |
| N4 | 0.319 | -1.866 | -0.109 |
| H5 | 1.414 | 0.638 | 0.031 |
| H6 | -1.414 | -0.638 | 0.031 |
| H7 | -1.333 | 1.783 | -0.059 |
| H8 | 1.333 | -1.783 | -0.059 |
| H9 | -0.020 | 2.515 | 0.617 |
| H10 | 0.020 | -2.515 | 0.617 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3486 | 1.4295 | 2.4644 | 1.0962 | 2.1260 | 2.0366 | 2.5858 | 2.0366 | 3.1779 | C2 | 1.3486 | 2.4644 | 1.4295 | 2.1260 | 1.0962 | 2.5858 | 2.0366 | 3.1779 | 2.0366 | N3 | 1.4295 | 2.4644 | 3.7865 | 2.1286 | 2.7366 | 1.0187 | 4.0056 | 1.0186 | 4.4535 | N4 | 2.4644 | 1.4295 | 3.7865 | 2.7366 | 2.1286 | 4.0056 | 1.0187 | 4.4535 | 1.0186 | H5 | 1.0962 | 2.1260 | 2.1286 | 2.7366 | 3.1024 | 2.9773 | 2.4236 | 2.4337 | 3.4963 | H6 | 2.1260 | 1.0962 | 2.7366 | 2.1286 | 3.1024 | 2.4236 | 2.9773 | 3.4963 | 2.4337 | H7 | 2.0366 | 2.5858 | 1.0187 | 4.0056 | 2.9773 | 2.4236 | 4.4518 | 1.6482 | 4.5558 | H8 | 2.5858 | 2.0366 | 4.0056 | 1.0187 | 2.4236 | 2.9773 | 4.4518 | 4.5558 | 1.6482 | H9 | 2.0366 | 3.1779 | 1.0186 | 4.4535 | 2.4337 | 3.4963 | 1.6482 | 4.5558 | 5.0293 | H10 | 3.1779 | 2.0366 | 4.4535 | 1.0186 | 3.4963 | 2.4337 | 4.5558 | 1.6482 | 5.0293 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.993 | C1 | C2 | H6 | 120.476 | |
| C1 | N3 | H7 | 111.479 | C1 | N3 | H9 | 111.484 | |
| C2 | C1 | N3 | 124.993 | C2 | C1 | H5 | 120.476 | |
| C2 | N4 | H8 | 111.479 | C2 | N4 | H10 | 111.484 | |
| N3 | C1 | H5 | 114.223 | N4 | C2 | H6 | 114.223 | |
| H7 | N3 | H9 | 107.993 | H8 | N4 | H10 | 107.993 |