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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 | -132.893383 |
| Energy at 298.15K | -132.897251 |
| HF Energy | -132.475656 |
| Nuclear repulsion energy | 63.914527 |
| 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' | 3250 | 3250 | ||||
| 2 | A' | 3130 | 3130 | ||||
| 3 | A' | 3120 | 3120 | ||||
| 4 | A' | 1717 | 1717 | ||||
| 5 | A' | 1525 | 1525 | ||||
| 6 | A' | 1436 | 1436 | ||||
| 7 | A' | 1279 | 1279 | ||||
| 8 | A' | 1090 | 1090 | ||||
| 9 | A' | 944 | 944 | ||||
| 10 | A' | 436 | 436 | ||||
| 11 | A" | 3223 | 3223 | ||||
| 12 | A" | 1523 | 1523 | ||||
| 13 | A" | 1094 | 1094 | ||||
| 14 | A" | 754 | 754 | ||||
| 15 | A" | 176 | 176 |
| A | B | C |
|---|---|---|
| 1.87673 | 0.34717 | 0.30988 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.487 | 0.000 |
| C2 | -0.854 | -0.756 | 0.000 |
| N3 | 1.263 | 0.475 | 0.000 |
| H4 | -0.504 | 1.459 | 0.000 |
| H5 | -0.228 | -1.645 | 0.000 |
| H6 | -1.493 | -0.764 | 0.882 |
| H7 | -1.493 | -0.764 | -0.882 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5079 | 1.2629 | 1.0949 | 2.1437 | 2.1383 | 2.1383 | C2 | 1.5079 | 2.4487 | 2.2423 | 1.0871 | 1.0895 | 1.0895 | N3 | 1.2629 | 2.4487 | 2.0222 | 2.5915 | 3.1477 | 3.1477 | H4 | 1.0949 | 2.2423 | 2.0222 | 3.1158 | 2.5883 | 2.5883 | H5 | 2.1437 | 1.0871 | 2.5915 | 3.1158 | 1.7758 | 1.7758 | H6 | 2.1383 | 1.0895 | 3.1477 | 2.5883 | 1.7758 | 1.7650 | H7 | 2.1383 | 1.0895 | 3.1477 | 2.5883 | 1.7758 | 1.7650 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.346 | C1 | C2 | H6 | 109.780 | |
| C1 | C2 | H7 | 109.780 | C2 | C1 | N3 | 123.962 | |
| C2 | C1 | H4 | 118.102 | N3 | C1 | H4 | 117.936 | |
| H5 | C2 | H6 | 109.351 | H5 | C2 | H7 | 109.351 | |
| H6 | C2 | H7 | 108.195 |