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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 | -95.615753 |
| Energy at 298.15K | |
| HF Energy | -95.229940 |
| Nuclear repulsion energy | 41.583060 |
| 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' | 3461 | 3461 | ||||
| 2 | A' | 3067 | 3067 | ||||
| 3 | A' | 2983 | 2983 | ||||
| 4 | A' | 1645 | 1645 | ||||
| 5 | A' | 1479 | 1479 | ||||
| 6 | A' | 1432 | 1432 | ||||
| 7 | A' | 1167 | 1167 | ||||
| 8 | A' | 1052 | 1052 | ||||
| 9 | A' | 858 | 858 | ||||
| 10 | A" | 3548 | 3548 | ||||
| 11 | A" | 3103 | 3103 | ||||
| 12 | A" | 1499 | 1499 | ||||
| 13 | A" | 1340 | 1340 | ||||
| 14 | A" | 962 | 962 | ||||
| 15 | A" | 295 | 295 |
| A | B | C |
|---|---|---|
| 3.37434 | 0.74504 | 0.71753 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.053 | 0.712 | 0.000 |
| N2 | 0.053 | -0.768 | 0.000 |
| H3 | -0.954 | 1.180 | 0.000 |
| H4 | 0.599 | 1.070 | 0.890 |
| H5 | 0.599 | 1.070 | -0.890 |
| H6 | -0.464 | -1.110 | -0.814 |
| H7 | -0.464 | -1.110 | 0.814 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4800 | 1.1095 | 1.1038 | 1.1038 | 2.0616 | 2.0616 | N2 | 1.4800 | 2.1919 | 2.1136 | 2.1136 | 1.0229 | 1.0229 | H3 | 1.1095 | 2.1919 | 1.7930 | 1.7930 | 2.4789 | 2.4789 | H4 | 1.1038 | 2.1136 | 1.7930 | 1.7798 | 2.9639 | 2.4264 | H5 | 1.1038 | 2.1136 | 1.7930 | 1.7798 | 2.4264 | 2.9639 | H6 | 2.0616 | 1.0229 | 2.4789 | 2.9639 | 2.4264 | 1.6279 | H7 | 2.0616 | 1.0229 | 2.4789 | 2.4264 | 2.9639 | 1.6279 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.560 | C1 | N2 | H7 | 109.560 | |
| N2 | C1 | H3 | 114.902 | N2 | C1 | H4 | 108.905 | |
| N2 | C1 | H5 | 108.905 | H3 | C1 | H4 | 108.211 | |
| H3 | C1 | H5 | 108.211 | H4 | C1 | H5 | 107.462 | |
| H6 | N2 | H7 | 105.450 |