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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -132.885145 |
| Energy at 298.15K | -132.889029 |
| HF Energy | -132.471773 |
| Nuclear repulsion energy | 63.955866 |
| 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' | 3260 | 3260 | ||||
| 2 | A' | 3139 | 3139 | ||||
| 3 | A' | 3126 | 3126 | ||||
| 4 | A' | 1730 | 1730 | ||||
| 5 | A' | 1537 | 1537 | ||||
| 6 | A' | 1443 | 1443 | ||||
| 7 | A' | 1286 | 1286 | ||||
| 8 | A' | 1095 | 1095 | ||||
| 9 | A' | 948 | 948 | ||||
| 10 | A' | 435 | 435 | ||||
| 11 | A" | 3231 | 3231 | ||||
| 12 | A" | 1540 | 1540 | ||||
| 13 | A" | 1101 | 1101 | ||||
| 14 | A" | 758 | 758 | ||||
| 15 | A" | 185 | 185 |
| A | B | C |
|---|---|---|
| 1.87541 | 0.34790 | 0.31039 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.488 | 0.000 |
| C2 | -0.852 | -0.755 | 0.000 |
| N3 | 1.262 | 0.475 | 0.000 |
| H4 | -0.509 | 1.457 | 0.000 |
| H5 | -0.224 | -1.641 | 0.000 |
| H6 | -1.492 | -0.767 | 0.882 |
| H7 | -1.492 | -0.767 | -0.882 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5075 | 1.2617 | 1.0944 | 2.1412 | 2.1397 | 2.1397 | C2 | 1.5075 | 2.4458 | 2.2384 | 1.0864 | 1.0890 | 1.0890 | N3 | 1.2617 | 2.4458 | 2.0251 | 2.5853 | 3.1465 | 3.1465 | H4 | 1.0944 | 2.2384 | 2.0251 | 3.1111 | 2.5861 | 2.5861 | H5 | 2.1412 | 1.0864 | 2.5853 | 3.1111 | 1.7744 | 1.7744 | H6 | 2.1397 | 1.0890 | 3.1465 | 2.5861 | 1.7744 | 1.7631 | H7 | 2.1397 | 1.0890 | 3.1465 | 2.5861 | 1.7744 | 1.7631 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.213 | C1 | C2 | H6 | 109.940 | |
| C1 | C2 | H7 | 109.940 | C2 | C1 | N3 | 123.823 | |
| C2 | C1 | H4 | 117.823 | N3 | C1 | H4 | 118.354 | |
| H5 | C2 | H6 | 109.310 | H5 | C2 | H7 | 109.310 | |
| H6 | C2 | H7 | 108.090 |