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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -253.779788 |
| Energy at 298.15K | |
| HF Energy | -252.950433 |
| Nuclear repulsion energy | 131.751136 |
| 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 | 3854 | 3854 | ||||
| 2 | A | 3141 | 3141 | ||||
| 3 | A | 3127 | 3127 | ||||
| 4 | A | 3077 | 3077 | ||||
| 5 | A | 3041 | 3041 | ||||
| 6 | A | 1527 | 1527 | ||||
| 7 | A | 1521 | 1521 | ||||
| 8 | A | 1459 | 1459 | ||||
| 9 | A | 1432 | 1432 | ||||
| 10 | A | 1404 | 1404 | ||||
| 11 | A | 1288 | 1288 | ||||
| 12 | A | 1242 | 1242 | ||||
| 13 | A | 1154 | 1154 | ||||
| 14 | A | 1125 | 1125 | ||||
| 15 | A | 1085 | 1085 | ||||
| 16 | A | 912 | 912 | ||||
| 17 | A | 884 | 884 | ||||
| 18 | A | 522 | 522 | ||||
| 19 | A | 426 | 426 | ||||
| 20 | A | 319 | 319 | ||||
| 21 | A | 171 | 171 |
| A | B | C |
|---|---|---|
| 0.51539 | 0.19110 | 0.15640 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.690 | 0.593 | 0.272 |
| C2 | -0.724 | 0.569 | -0.273 |
| O3 | 1.413 | -0.533 | -0.186 |
| F4 | -1.312 | -0.611 | 0.160 |
| H5 | 1.213 | 1.485 | -0.084 |
| H6 | 0.653 | 0.631 | 1.370 |
| H7 | -1.319 | 1.413 | 0.092 |
| H8 | -0.716 | 0.561 | -1.367 |
| H9 | 0.869 | -1.294 | 0.038 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5154 | 1.4141 | 2.3391 | 1.0941 | 1.0996 | 2.1776 | 2.1599 | 1.9100 | C2 | 1.5154 | 2.4058 | 1.3879 | 2.1511 | 2.1442 | 1.0952 | 1.0945 | 2.4710 | O3 | 1.4141 | 2.4058 | 2.7484 | 2.0305 | 2.0869 | 3.3658 | 2.6694 | 0.9620 | F4 | 2.3391 | 1.3879 | 2.7484 | 3.2913 | 2.6205 | 2.0254 | 2.0158 | 2.2892 | H5 | 1.0941 | 2.1511 | 2.0305 | 3.2913 | 1.7776 | 2.5394 | 2.4942 | 2.8033 | H6 | 1.0996 | 2.1442 | 2.0869 | 2.6205 | 1.7776 | 2.4765 | 3.0612 | 2.3517 | H7 | 2.1776 | 1.0952 | 3.3658 | 2.0254 | 2.5394 | 2.4765 | 1.7937 | 3.4815 | H8 | 2.1599 | 1.0945 | 2.6694 | 2.0158 | 2.4942 | 3.0612 | 1.7937 | 2.8159 | H9 | 1.9100 | 2.4710 | 0.9620 | 2.2892 | 2.8033 | 2.3517 | 3.4815 | 2.8159 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.264 | C1 | C2 | H7 | 112.045 | |
| C1 | C2 | H8 | 110.662 | C1 | O3 | H9 | 105.414 | |
| C2 | C1 | O3 | 110.371 | C2 | C1 | H5 | 109.993 | |
| C2 | C1 | H6 | 109.125 | O3 | C1 | H5 | 107.417 | |
| O3 | C1 | H6 | 111.632 |