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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -253.593290 |
| Energy at 298.15K | |
| HF Energy | -252.922394 |
| Nuclear repulsion energy | 130.968530 |
| 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 | 3732 | 3589 | ||||
| 2 | A | 3142 | 3021 | ||||
| 3 | A | 3123 | 3003 | ||||
| 4 | A | 3076 | 2958 | ||||
| 5 | A | 3031 | 2915 | ||||
| 6 | A | 1553 | 1494 | ||||
| 7 | A | 1547 | 1487 | ||||
| 8 | A | 1467 | 1411 | ||||
| 9 | A | 1438 | 1382 | ||||
| 10 | A | 1412 | 1358 | ||||
| 11 | A | 1281 | 1232 | ||||
| 12 | A | 1246 | 1198 | ||||
| 13 | A | 1159 | 1115 | ||||
| 14 | A | 1122 | 1079 | ||||
| 15 | A | 1072 | 1031 | ||||
| 16 | A | 921 | 885 | ||||
| 17 | A | 888 | 854 | ||||
| 18 | A | 530 | 509 | ||||
| 19 | A | 446 | 429 | ||||
| 20 | A | 328 | 315 | ||||
| 21 | A | 172 | 166 |
| A | B | C |
|---|---|---|
| 0.50909 | 0.18886 | 0.15479 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.688 | 0.591 | 0.280 |
| C2 | -0.716 | 0.579 | -0.279 |
| O3 | 1.421 | -0.534 | -0.189 |
| F4 | -1.326 | -0.613 | 0.160 |
| H5 | 1.226 | 1.486 | -0.057 |
| H6 | 0.640 | 0.612 | 1.382 |
| H7 | -1.317 | 1.425 | 0.077 |
| H8 | -0.700 | 0.560 | -1.376 |
| H9 | 0.877 | -1.311 | 0.035 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5113 | 1.4224 | 2.3499 | 1.0971 | 1.1031 | 2.1818 | 2.1614 | 1.9270 | C2 | 1.5113 | 2.4108 | 1.4097 | 2.1543 | 2.1444 | 1.0981 | 1.0968 | 2.4912 | O3 | 1.4224 | 2.4108 | 2.7703 | 2.0337 | 2.0955 | 3.3778 | 2.6656 | 0.9745 | F4 | 2.3499 | 1.4097 | 2.7703 | 3.3114 | 2.6186 | 2.0406 | 2.0318 | 2.3142 | H5 | 1.0971 | 2.1543 | 2.0337 | 3.3114 | 1.7832 | 2.5474 | 2.5110 | 2.8200 | H6 | 1.1031 | 2.1444 | 2.0955 | 2.6186 | 1.7832 | 2.4895 | 3.0667 | 2.3593 | H7 | 2.1818 | 1.0981 | 3.3778 | 2.0406 | 2.5474 | 2.4895 | 1.8000 | 3.5079 | H8 | 2.1614 | 1.0968 | 2.6656 | 2.0318 | 2.5110 | 3.0667 | 1.8000 | 2.8246 | H9 | 1.9270 | 2.4912 | 0.9745 | 2.3142 | 2.8200 | 2.3593 | 3.5079 | 2.8246 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.073 | C1 | C2 | H7 | 112.506 | |
| C1 | C2 | H8 | 110.935 | C1 | O3 | H9 | 105.492 | |
| C2 | C1 | O3 | 110.487 | C2 | C1 | H5 | 110.348 | |
| C2 | C1 | H6 | 109.220 | O3 | C1 | H5 | 106.936 | |
| O3 | C1 | H6 | 111.520 |