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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 | no |
| hartrees | |
|---|---|
| Energy at 0K | -56.220289 |
| Energy at 298.15K | -56.225359 |
| HF Energy | -56.220289 |
| Nuclear repulsion energy | 11.949783 |
| 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' | 3639 | 3457 | 13.26 | |||
| 2 | A' | 3615 | 3434 | 56.07 | |||
| 3 | A' | 3496 | 3322 | 4.85 | |||
| 4 | A' | 3474 | 3300 | 46.49 | |||
| 5 | A' | 1675 | 1591 | 4.77 | |||
| 6 | A' | 1660 | 1577 | 16.06 | |||
| 7 | A' | 1074 | 1020 | 27.72 | |||
| 8 | A' | 1056 | 1003 | 254.65 | |||
| 9 | A' | 397 | 377 | 23.16 | |||
| 10 | A' | 136 | 129 | 19.45 | |||
| 11 | A' | 41 | 39 | 125.93 | |||
| 12 | A" | 3646 | 3464 | 6.04 | |||
| 13 | A" | 3646 | 3464 | 10.11 | |||
| 14 | A" | 1689 | 1604 | 11.32 | |||
| 15 | A" | 1671 | 1587 | 9.89 | |||
| 16 | A" | 227 | 215 | 53.51 | |||
| 17 | A" | 102 | 97 | 41.53 | |||
| 18 | A" | 57 | 54 | 0.00 |
| A | B | C |
|---|---|---|
| 4.33224 | 0.17711 | 0.17451 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.378 | 0.719 | 0.000 |
| N2 | -0.016 | 1.655 | 0.000 |
| N3 | -0.016 | -1.577 | 0.000 |
| H4 | 0.353 | 2.135 | 0.811 |
| H5 | 0.353 | 2.135 | -0.811 |
| H6 | -0.950 | -1.182 | 0.000 |
| H7 | 0.048 | -2.178 | -0.812 |
| H8 | 0.048 | -2.178 | 0.812 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0158 | 2.3298 | 1.6321 | 1.6321 | 2.3191 | 3.0268 | 3.0268 | N2 | 1.0158 | 3.2323 | 1.0122 | 1.0122 | 2.9872 | 3.9189 | 3.9189 | N3 | 2.3298 | 3.2323 | 3.8178 | 3.8178 | 1.0133 | 1.0124 | 1.0124 | H4 | 1.6321 | 1.0122 | 3.8178 | 1.6218 | 3.6555 | 4.6187 | 4.3241 | H5 | 1.6321 | 1.0122 | 3.8178 | 1.6218 | 3.6555 | 4.3241 | 4.6187 | H6 | 2.3191 | 2.9872 | 1.0133 | 3.6555 | 3.6555 | 1.6268 | 1.6268 | H7 | 3.0268 | 3.9189 | 1.0124 | 4.6187 | 4.3241 | 1.6268 | 1.6243 | H8 | 3.0268 | 3.9189 | 1.0124 | 4.3241 | 4.6187 | 1.6268 | 1.6243 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 107.182 | H1 | N2 | H5 | 107.182 | |
| H1 | H3 | N6 | 76.824 | H1 | H3 | H7 | 125.049 | |
| H1 | H3 | H8 | 125.049 | N2 | H1 | H3 | 147.419 | |
| H4 | N2 | H5 | 106.478 | N6 | H3 | H7 | 106.848 | |
| N6 | H3 | H8 | 106.848 | H7 | H3 | H8 | 106.686 |