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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 | -95.699861 |
| Energy at 298.15K | |
| HF Energy | -95.256917 |
| Nuclear repulsion energy | 41.978850 |
| 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' | 3509 | 3509 | ||||
| 2 | A' | 3084 | 3084 | ||||
| 3 | A' | 3001 | 3001 | ||||
| 4 | A' | 1667 | 1667 | ||||
| 5 | A' | 1507 | 1507 | ||||
| 6 | A' | 1464 | 1464 | ||||
| 7 | A' | 1186 | 1186 | ||||
| 8 | A' | 1067 | 1067 | ||||
| 9 | A' | 868 | 868 | ||||
| 10 | A" | 3590 | 3590 | ||||
| 11 | A" | 3120 | 3120 | ||||
| 12 | A" | 1528 | 1528 | ||||
| 13 | A" | 1358 | 1358 | ||||
| 14 | A" | 978 | 978 | ||||
| 15 | A" | 296 | 296 |
| A | B | C |
|---|---|---|
| 3.45259 | 0.75798 | 0.72974 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.706 | 0.000 |
| N2 | 0.052 | -0.762 | 0.000 |
| H3 | -0.943 | 1.168 | 0.000 |
| H4 | 0.591 | 1.062 | 0.879 |
| H5 | 0.591 | 1.062 | -0.879 |
| H6 | -0.457 | -1.101 | -0.808 |
| H7 | -0.457 | -1.101 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4680 | 1.0967 | 1.0907 | 1.0907 | 2.0438 | 2.0438 | N2 | 1.4680 | 2.1712 | 2.0952 | 2.0952 | 1.0129 | 1.0129 | H3 | 1.0967 | 2.1712 | 1.7707 | 1.7707 | 2.4572 | 2.4572 | H4 | 1.0907 | 2.0952 | 1.7707 | 1.7579 | 2.9362 | 2.4046 | H5 | 1.0907 | 2.0952 | 1.7707 | 1.7579 | 2.4046 | 2.9362 | H6 | 2.0438 | 1.0129 | 2.4572 | 2.9362 | 2.4046 | 1.6151 | H7 | 2.0438 | 1.0129 | 2.4572 | 2.4046 | 2.9362 | 1.6151 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.574 | C1 | N2 | H7 | 109.574 | |
| N2 | C1 | H3 | 114.910 | N2 | C1 | H4 | 109.052 | |
| N2 | C1 | H5 | 109.052 | H3 | C1 | H4 | 108.092 | |
| H3 | C1 | H5 | 108.092 | H4 | C1 | H5 | 107.389 | |
| H6 | N2 | H7 | 105.745 |