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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 | -253.786703 |
| Energy at 298.15K | |
| HF Energy | -253.030161 |
| Nuclear repulsion energy | 130.517708 |
| 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 | 3836 | 3692 | ||||
| 2 | A | 3142 | 3024 | ||||
| 3 | A | 3122 | 3005 | ||||
| 4 | A | 3076 | 2961 | ||||
| 5 | A | 3036 | 2923 | ||||
| 6 | A | 1519 | 1462 | ||||
| 7 | A | 1510 | 1453 | ||||
| 8 | A | 1466 | 1411 | ||||
| 9 | A | 1431 | 1377 | ||||
| 10 | A | 1408 | 1356 | ||||
| 11 | A | 1289 | 1240 | ||||
| 12 | A | 1236 | 1189 | ||||
| 13 | A | 1146 | 1103 | ||||
| 14 | A | 1114 | 1072 | ||||
| 15 | A | 1066 | 1026 | ||||
| 16 | A | 904 | 870 | ||||
| 17 | A | 872 | 840 | ||||
| 18 | A | 518 | 498 | ||||
| 19 | A | 424 | 408 | ||||
| 20 | A | 319 | 307 | ||||
| 21 | A | 152 | 147 |
| A | B | C |
|---|---|---|
| 0.52717 | 0.18049 | 0.15079 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.683 | 0.577 | 0.286 |
| C2 | -0.717 | 0.559 | -0.285 |
| O3 | 1.464 | -0.512 | -0.188 |
| F4 | -1.368 | -0.601 | 0.158 |
| H5 | 1.187 | 1.491 | -0.036 |
| H6 | 0.626 | 0.580 | 1.382 |
| H7 | -1.297 | 1.420 | 0.056 |
| H8 | -0.693 | 0.521 | -1.376 |
| H9 | 0.982 | -1.314 | 0.049 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5125 | 1.4214 | 2.3689 | 1.0928 | 1.0977 | 2.1651 | 2.1590 | 1.9289 | C2 | 1.5125 | 2.4316 | 1.4015 | 2.1351 | 2.1408 | 1.0934 | 1.0924 | 2.5507 | O3 | 1.4214 | 2.4316 | 2.8542 | 2.0281 | 2.0886 | 3.3792 | 2.6704 | 0.9647 | F4 | 2.3689 | 1.4015 | 2.8542 | 3.3083 | 2.6209 | 2.0252 | 2.0170 | 2.4585 | H5 | 1.0928 | 2.1351 | 2.0281 | 3.3083 | 1.7773 | 2.4875 | 2.5044 | 2.8139 | H6 | 1.0977 | 2.1408 | 2.0886 | 2.6209 | 1.7773 | 2.4828 | 3.0582 | 2.3436 | H7 | 2.1651 | 1.0934 | 3.3792 | 2.0252 | 2.4875 | 2.4828 | 1.7958 | 3.5601 | H8 | 2.1590 | 1.0924 | 2.6704 | 2.0170 | 2.5044 | 3.0582 | 1.7958 | 2.8645 | H9 | 1.9289 | 2.5507 | 0.9647 | 2.4585 | 2.8139 | 2.3436 | 3.5601 | 2.8645 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.707 | C1 | C2 | H7 | 111.361 | |
| C1 | C2 | H8 | 110.926 | C1 | O3 | H9 | 106.305 | |
| C2 | C1 | O3 | 111.912 | C2 | C1 | H5 | 109.008 | |
| C2 | C1 | H6 | 109.173 | O3 | C1 | H5 | 106.815 | |
| O3 | C1 | H6 | 111.368 |