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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 | -132.929613 |
| Energy at 298.15K | -132.933485 |
| HF Energy | -132.485262 |
| Nuclear repulsion energy | 63.878276 |
| 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' | 3183 | 3077 | ||||
| 2 | A' | 3063 | 2962 | ||||
| 3 | A' | 3022 | 2922 | ||||
| 4 | A' | 2008 | 1942 | ||||
| 5 | A' | 1465 | 1417 | ||||
| 6 | A' | 1387 | 1341 | ||||
| 7 | A' | 1250 | 1208 | ||||
| 8 | A' | 1067 | 1032 | ||||
| 9 | A' | 923 | 893 | ||||
| 10 | A' | 429 | 415 | ||||
| 11 | A" | 3154 | 3050 | ||||
| 12 | A" | 1471 | 1422 | ||||
| 13 | A" | 1107 | 1071 | ||||
| 14 | A" | 780 | 754 | ||||
| 15 | A" | 179 | 173 |
| A | B | C |
|---|---|---|
| 1.88183 | 0.34573 | 0.30936 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.486 | 0.000 |
| C2 | -0.830 | -0.789 | 0.000 |
| N3 | 1.239 | 0.523 | 0.000 |
| H4 | -0.563 | 1.446 | 0.000 |
| H5 | -0.173 | -1.674 | 0.000 |
| H6 | -1.479 | -0.807 | 0.895 |
| H7 | -1.479 | -0.807 | -0.895 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5207 | 1.2397 | 1.1139 | 2.1664 | 2.1581 | 2.1581 | C2 | 1.5207 | 2.4498 | 2.2510 | 1.1023 | 1.1051 | 1.1051 | N3 | 1.2397 | 2.4498 | 2.0253 | 2.6116 | 3.1551 | 3.1551 | H4 | 1.1139 | 2.2510 | 2.0253 | 3.1447 | 2.5916 | 2.5916 | H5 | 2.1664 | 1.1023 | 2.6116 | 3.1447 | 1.8043 | 1.8043 | H6 | 2.1581 | 1.1051 | 3.1551 | 2.5916 | 1.8043 | 1.7892 | H7 | 2.1581 | 1.1051 | 3.1551 | 2.5916 | 1.8043 | 1.7892 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.349 | C1 | C2 | H6 | 109.527 | |
| C1 | C2 | H7 | 109.527 | C2 | C1 | N3 | 124.805 | |
| C2 | C1 | H4 | 116.539 | N3 | C1 | H4 | 118.656 | |
| H5 | C2 | H6 | 109.653 | H5 | C2 | H7 | 109.653 | |
| H6 | C2 | H7 | 108.095 |