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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 | -95.586989 |
| Energy at 298.15K | -95.592673 |
| HF Energy | -95.220222 |
| Nuclear repulsion energy | 41.646803 |
| 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' | 3465 | 3391 | ||||
| 2 | A' | 3085 | 3020 | ||||
| 3 | A' | 2991 | 2928 | ||||
| 4 | A' | 1660 | 1625 | ||||
| 5 | A' | 1491 | 1459 | ||||
| 6 | A' | 1452 | 1422 | ||||
| 7 | A' | 1199 | 1173 | ||||
| 8 | A' | 1072 | 1049 | ||||
| 9 | A' | 914 | 894 | ||||
| 10 | A" | 3545 | 3470 | ||||
| 11 | A" | 3127 | 3060 | ||||
| 12 | A" | 1510 | 1478 | ||||
| 13 | A" | 1365 | 1337 | ||||
| 14 | A" | 979 | 958 | ||||
| 15 | A" | 337 | 329 |
| A | B | C |
|---|---|---|
| 3.34769 | 0.75028 | 0.72480 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.056 | 0.705 | 0.000 |
| N2 | 0.056 | -0.769 | 0.000 |
| H3 | -0.948 | 1.186 | 0.000 |
| H4 | 0.603 | 1.067 | 0.890 |
| H5 | 0.603 | 1.067 | -0.890 |
| H6 | -0.493 | -1.084 | -0.808 |
| H7 | -0.493 | -1.084 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4735 | 1.1132 | 1.1061 | 1.1061 | 2.0379 | 2.0379 | N2 | 1.4735 | 2.1972 | 2.1126 | 2.1126 | 1.0263 | 1.0263 | H3 | 1.1132 | 2.1972 | 1.7926 | 1.7926 | 2.4516 | 2.4516 | H4 | 1.1061 | 2.1126 | 1.7926 | 1.7805 | 2.9518 | 2.4158 | H5 | 1.1061 | 2.1126 | 1.7926 | 1.7805 | 2.4158 | 2.9518 | H6 | 2.0379 | 1.0263 | 2.4516 | 2.9518 | 2.4158 | 1.6156 | H7 | 2.0379 | 1.0263 | 2.4516 | 2.4158 | 2.9518 | 1.6156 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.877 | C1 | N2 | H7 | 107.877 | |
| N2 | C1 | H3 | 115.596 | N2 | C1 | H4 | 109.130 | |
| N2 | C1 | H5 | 109.130 | H3 | C1 | H4 | 107.741 | |
| H3 | C1 | H5 | 107.741 | H4 | C1 | H5 | 107.184 | |
| H6 | N2 | H7 | 103.825 |