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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 | -188.789450 |
| Energy at 298.15K | |
| HF Energy | -188.104201 |
| Nuclear repulsion energy | 116.468160 |
| 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 | 3573 | 3441 | ||||
| 2 | A | 3477 | 3349 | ||||
| 3 | A | 3161 | 3045 | ||||
| 4 | A | 1759 | 1694 | ||||
| 5 | A | 1637 | 1577 | ||||
| 6 | A | 1322 | 1273 | ||||
| 7 | A | 1294 | 1246 | ||||
| 8 | A | 1052 | 1014 | ||||
| 9 | A | 929 | 895 | ||||
| 10 | A | 893 | 860 | ||||
| 11 | A | 547 | 527 | ||||
| 12 | A | 306 | 294 | ||||
| 13 | A | 253 | 244 | ||||
| 14 | B | 3573 | 3441 | ||||
| 15 | B | 3475 | 3347 | ||||
| 16 | B | 3161 | 3045 | ||||
| 17 | B | 1646 | 1586 | ||||
| 18 | B | 1389 | 1338 | ||||
| 19 | B | 1189 | 1145 | ||||
| 20 | B | 1135 | 1093 | ||||
| 21 | B | 855 | 824 | ||||
| 22 | B | 757 | 729 | ||||
| 23 | B | 336 | 323 | ||||
| 24 | B | 251 | 242 |
| A | B | C |
|---|---|---|
| 1.39357 | 0.13032 | 0.12125 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.598 | 0.029 |
| C2 | -0.318 | -0.598 | 0.029 |
| N3 | -0.318 | 1.870 | -0.117 |
| N4 | 0.318 | -1.870 | -0.117 |
| H5 | 1.417 | 0.640 | 0.027 |
| H6 | -1.417 | -0.640 | 0.027 |
| H7 | -1.331 | 1.761 | -0.021 |
| H8 | 1.331 | -1.761 | -0.021 |
| H9 | -0.023 | 2.494 | 0.641 |
| H10 | 0.023 | -2.494 | 0.641 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3547 | 1.4292 | 2.4730 | 1.1005 | 2.1314 | 2.0183 | 2.5687 | 2.0205 | 3.1657 | C2 | 1.3547 | 2.4730 | 1.4292 | 2.1314 | 1.1005 | 2.5687 | 2.0183 | 3.1657 | 2.0205 | N3 | 1.4292 | 2.4730 | 3.7941 | 2.1316 | 2.7445 | 1.0241 | 3.9895 | 1.0245 | 4.4424 | N4 | 2.4730 | 1.4292 | 3.7941 | 2.7445 | 2.1316 | 3.9895 | 1.0241 | 4.4424 | 1.0245 | H5 | 1.1005 | 2.1314 | 2.1316 | 2.7445 | 3.1101 | 2.9688 | 2.4034 | 2.4261 | 3.4844 | H6 | 2.1314 | 1.1005 | 2.7445 | 2.1316 | 3.1101 | 2.4034 | 2.9688 | 3.4844 | 2.4261 | H7 | 2.0183 | 2.5687 | 1.0241 | 3.9895 | 2.9688 | 2.4034 | 4.4157 | 1.6389 | 4.5141 | H8 | 2.5687 | 2.0183 | 3.9895 | 1.0241 | 2.4034 | 2.9688 | 4.4157 | 4.5141 | 1.6389 | H9 | 2.0205 | 3.1657 | 1.0245 | 4.4424 | 2.4261 | 3.4844 | 1.6389 | 4.5141 | 4.9877 | H10 | 3.1657 | 2.0205 | 4.4424 | 1.0245 | 3.4844 | 2.4261 | 4.5141 | 1.6389 | 4.9877 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.303 | C1 | C2 | H6 | 120.126 | |
| C1 | N3 | H7 | 109.605 | C1 | N3 | H9 | 109.763 | |
| C2 | C1 | N3 | 125.303 | C2 | C1 | H5 | 120.126 | |
| C2 | N4 | H8 | 109.605 | C2 | N4 | H10 | 109.763 | |
| N3 | C1 | H5 | 114.212 | N4 | C2 | H6 | 114.212 | |
| H7 | N3 | H9 | 106.260 | H8 | N4 | H10 | 106.260 |