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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 | -95.590629 |
| Energy at 298.15K | -95.596317 |
| HF Energy | -95.220428 |
| Nuclear repulsion energy | 41.697102 |
| 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' | 3479 | 3357 | ||||
| 2 | A' | 3102 | 2993 | ||||
| 3 | A' | 3004 | 2899 | ||||
| 4 | A' | 1663 | 1605 | ||||
| 5 | A' | 1496 | 1443 | ||||
| 6 | A' | 1456 | 1406 | ||||
| 7 | A' | 1200 | 1159 | ||||
| 8 | A' | 1077 | 1039 | ||||
| 9 | A' | 914 | 882 | ||||
| 10 | A" | 3562 | 3438 | ||||
| 11 | A" | 3144 | 3035 | ||||
| 12 | A" | 1515 | 1462 | ||||
| 13 | A" | 1368 | 1320 | ||||
| 14 | A" | 982 | 948 | ||||
| 15 | A" | 338 | 326 |
| A | B | C |
|---|---|---|
| 3.35818 | 0.75196 | 0.72635 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.056 | 0.704 | 0.000 |
| N2 | 0.056 | -0.768 | 0.000 |
| H3 | -0.947 | 1.185 | 0.000 |
| H4 | 0.602 | 1.066 | 0.889 |
| H5 | 0.602 | 1.066 | -0.889 |
| H6 | -0.492 | -1.083 | -0.807 |
| H7 | -0.492 | -1.083 | 0.807 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4717 | 1.1118 | 1.1046 | 1.1046 | 2.0362 | 2.0362 | N2 | 1.4717 | 2.1951 | 2.1102 | 2.1102 | 1.0251 | 1.0251 | H3 | 1.1118 | 2.1951 | 1.7898 | 1.7898 | 2.4505 | 2.4505 | H4 | 1.1046 | 2.1102 | 1.7898 | 1.7776 | 2.9487 | 2.4136 | H5 | 1.1046 | 2.1102 | 1.7898 | 1.7776 | 2.4136 | 2.9487 | H6 | 2.0362 | 1.0251 | 2.4505 | 2.9487 | 2.4136 | 1.6142 | H7 | 2.0362 | 1.0251 | 2.4505 | 2.4136 | 2.9487 | 1.6142 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.938 | C1 | N2 | H7 | 107.938 | |
| N2 | C1 | H3 | 115.648 | N2 | C1 | H4 | 109.154 | |
| N2 | C1 | H5 | 109.154 | H3 | C1 | H4 | 107.706 | |
| H3 | C1 | H5 | 107.706 | H4 | C1 | H5 | 107.145 | |
| H6 | N2 | H7 | 103.882 |