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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -94.912564 |
| Energy at 298.15K | -94.918211 |
| HF Energy | -94.679548 |
| Nuclear repulsion energy | 41.249278 |
| 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' | 3366 | 3294 | ||||
| 2 | A' | 3063 | 2998 | ||||
| 3 | A' | 2956 | 2893 | ||||
| 4 | A' | 1748 | 1711 | ||||
| 5 | A' | 1578 | 1544 | ||||
| 6 | A' | 1507 | 1475 | ||||
| 7 | A' | 1191 | 1165 | ||||
| 8 | A' | 1020 | 999 | ||||
| 9 | A' | 801 | 784 | ||||
| 10 | A" | 3460 | 3387 | ||||
| 11 | A" | 3103 | 3037 | ||||
| 12 | A" | 1601 | 1567 | ||||
| 13 | A" | 1384 | 1355 | ||||
| 14 | A" | 991 | 970 | ||||
| 15 | A" | 333 | 326 |
| A | B | C |
|---|---|---|
| 3.38516 | 0.72721 | 0.69726 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.048 | 0.727 | 0.000 |
| N2 | 0.048 | -0.777 | 0.000 |
| H3 | -0.949 | 1.206 | 0.000 |
| H4 | 0.595 | 1.071 | 0.888 |
| H5 | 0.595 | 1.071 | -0.888 |
| H6 | -0.434 | -1.135 | -0.833 |
| H7 | -0.434 | -1.135 | 0.833 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5038 | 1.1068 | 1.0979 | 1.0979 | 2.0959 | 2.0959 | N2 | 1.5038 | 2.2202 | 2.1221 | 2.1221 | 1.0271 | 1.0271 | H3 | 1.1068 | 2.2202 | 1.7860 | 1.7860 | 2.5381 | 2.5381 | H4 | 1.0979 | 2.1221 | 1.7860 | 1.7752 | 2.9812 | 2.4350 | H5 | 1.0979 | 2.1221 | 1.7860 | 1.7752 | 2.4350 | 2.9812 | H6 | 2.0959 | 1.0271 | 2.5381 | 2.9812 | 2.4350 | 1.6666 | H7 | 2.0959 | 1.0271 | 2.5381 | 2.4350 | 2.9812 | 1.6666 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.390 | C1 | N2 | H7 | 110.390 | |
| N2 | C1 | H3 | 115.689 | N2 | C1 | H4 | 108.297 | |
| N2 | C1 | H5 | 108.297 | H3 | C1 | H4 | 108.211 | |
| H3 | C1 | H5 | 108.211 | H4 | C1 | H5 | 107.894 | |
| H6 | N2 | H7 | 108.444 |