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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 | -253.757440 |
| Energy at 298.15K | |
| HF Energy | -253.002310 |
| Nuclear repulsion energy | 130.976358 |
| 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 | 3870 | 3733 | ||||
| 2 | A | 3129 | 3019 | ||||
| 3 | A | 3105 | 2996 | ||||
| 4 | A | 3064 | 2956 | ||||
| 5 | A | 3018 | 2912 | ||||
| 6 | A | 1517 | 1463 | ||||
| 7 | A | 1513 | 1460 | ||||
| 8 | A | 1468 | 1416 | ||||
| 9 | A | 1435 | 1384 | ||||
| 10 | A | 1408 | 1359 | ||||
| 11 | A | 1289 | 1243 | ||||
| 12 | A | 1243 | 1199 | ||||
| 13 | A | 1150 | 1109 | ||||
| 14 | A | 1127 | 1087 | ||||
| 15 | A | 1079 | 1041 | ||||
| 16 | A | 911 | 879 | ||||
| 17 | A | 882 | 851 | ||||
| 18 | A | 525 | 506 | ||||
| 19 | A | 460 | 444 | ||||
| 20 | A | 326 | 315 | ||||
| 21 | A | 170 | 164 |
| A | B | C |
|---|---|---|
| 0.52098 | 0.18486 | 0.15325 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.689 | 0.582 | 0.283 |
| C2 | -0.718 | 0.564 | -0.283 |
| O3 | 1.440 | -0.524 | -0.187 |
| F4 | -1.346 | -0.603 | 0.161 |
| H5 | 1.206 | 1.490 | -0.051 |
| H6 | 0.633 | 0.597 | 1.383 |
| H7 | -1.306 | 1.424 | 0.060 |
| H8 | -0.691 | 0.530 | -1.378 |
| H9 | 0.915 | -1.299 | 0.033 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5162 | 1.4176 | 2.3578 | 1.0965 | 1.1021 | 2.1770 | 2.1598 | 1.9107 | C2 | 1.5162 | 2.4190 | 1.3981 | 2.1473 | 2.1453 | 1.0970 | 1.0959 | 2.4970 | O3 | 1.4176 | 2.4190 | 2.8087 | 2.0320 | 2.0914 | 3.3766 | 2.6592 | 0.9615 | F4 | 2.3578 | 1.3981 | 2.8087 | 3.3070 | 2.6170 | 2.0299 | 2.0202 | 2.3682 | H5 | 1.0965 | 2.1473 | 2.0320 | 3.3070 | 1.7841 | 2.5160 | 2.5062 | 2.8047 | H6 | 1.1021 | 2.1453 | 2.0914 | 2.6170 | 1.7841 | 2.4893 | 3.0631 | 2.3441 | H7 | 2.1770 | 1.0970 | 3.3766 | 2.0299 | 2.5160 | 2.4893 | 1.8021 | 3.5136 | H8 | 2.1598 | 1.0959 | 2.6592 | 2.0202 | 2.5062 | 3.0631 | 1.8021 | 2.8127 | H9 | 1.9107 | 2.4970 | 0.9615 | 2.3682 | 2.8047 | 2.3441 | 3.5136 | 2.8127 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.933 | C1 | C2 | H7 | 111.836 | |
| C1 | C2 | H8 | 110.521 | C1 | O3 | H9 | 105.243 | |
| C2 | C1 | O3 | 111.034 | C2 | C1 | H5 | 109.494 | |
| C2 | C1 | H6 | 109.018 | O3 | C1 | H5 | 107.158 | |
| O3 | C1 | H6 | 111.592 |