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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 | -188.780195 |
| Energy at 298.15K | |
| HF Energy | -188.103907 |
| Nuclear repulsion energy | 116.380077 |
| 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 | 3567 | 3492 | ||||
| 2 | A | 3472 | 3398 | ||||
| 3 | A | 3156 | 3089 | ||||
| 4 | A | 1756 | 1719 | ||||
| 5 | A | 1635 | 1600 | ||||
| 6 | A | 1321 | 1293 | ||||
| 7 | A | 1293 | 1265 | ||||
| 8 | A | 1052 | 1030 | ||||
| 9 | A | 928 | 908 | ||||
| 10 | A | 894 | 875 | ||||
| 11 | A | 546 | 534 | ||||
| 12 | A | 306 | 299 | ||||
| 13 | A | 254 | 249 | ||||
| 14 | B | 3567 | 3491 | ||||
| 15 | B | 3470 | 3397 | ||||
| 16 | B | 3156 | 3089 | ||||
| 17 | B | 1644 | 1609 | ||||
| 18 | B | 1388 | 1359 | ||||
| 19 | B | 1186 | 1161 | ||||
| 20 | B | 1134 | 1110 | ||||
| 21 | B | 857 | 839 | ||||
| 22 | B | 755 | 739 | ||||
| 23 | B | 336 | 329 | ||||
| 24 | B | 254 | 249 |
| A | B | C |
|---|---|---|
| 1.39058 | 0.13015 | 0.12108 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.599 | 0.029 |
| C2 | -0.318 | -0.599 | 0.029 |
| N3 | -0.318 | 1.872 | -0.118 |
| N4 | 0.318 | -1.872 | -0.118 |
| H5 | 1.419 | 0.640 | 0.027 |
| H6 | -1.419 | -0.640 | 0.027 |
| H7 | -1.332 | 1.761 | -0.021 |
| H8 | 1.332 | -1.761 | -0.021 |
| H9 | -0.024 | 2.494 | 0.642 |
| H10 | 0.024 | -2.494 | 0.642 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3557 | 1.4305 | 2.4747 | 1.1015 | 2.1332 | 2.0193 | 2.5694 | 2.0216 | 3.1670 | C2 | 1.3557 | 2.4747 | 1.4305 | 2.1332 | 1.1015 | 2.5694 | 2.0193 | 3.1670 | 2.0216 | N3 | 1.4305 | 2.4747 | 3.7970 | 2.1335 | 2.7465 | 1.0249 | 3.9915 | 1.0254 | 4.4449 | N4 | 2.4747 | 1.4305 | 3.7970 | 2.7465 | 2.1335 | 3.9915 | 1.0249 | 4.4449 | 1.0254 | H5 | 1.1015 | 2.1332 | 2.1335 | 2.7465 | 3.1129 | 2.9708 | 2.4040 | 2.4281 | 3.4858 | H6 | 2.1332 | 1.1015 | 2.7465 | 2.1335 | 3.1129 | 2.4040 | 2.9708 | 3.4858 | 2.4281 | H7 | 2.0193 | 2.5694 | 1.0249 | 3.9915 | 2.9708 | 2.4040 | 4.4171 | 1.6396 | 4.5157 | H8 | 2.5694 | 2.0193 | 3.9915 | 1.0249 | 2.4040 | 2.9708 | 4.4171 | 4.5157 | 1.6396 | H9 | 2.0216 | 3.1670 | 1.0254 | 4.4449 | 2.4281 | 3.4858 | 1.6396 | 4.5157 | 4.9892 | H10 | 3.1670 | 2.0216 | 4.4449 | 1.0254 | 3.4858 | 2.4281 | 4.5157 | 1.6396 | 4.9892 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.281 | C1 | C2 | H6 | 120.142 | |
| C1 | N3 | H7 | 109.540 | C1 | N3 | H9 | 109.702 | |
| C2 | C1 | N3 | 125.281 | C2 | C1 | H5 | 120.142 | |
| C2 | N4 | H8 | 109.540 | C2 | N4 | H10 | 109.702 | |
| N3 | C1 | H5 | 114.215 | N4 | C2 | H6 | 114.215 | |
| H7 | N3 | H9 | 106.206 | H8 | N4 | H10 | 106.206 |