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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 | -253.988218 |
| Energy at 298.15K | |
| HF Energy | -253.032119 |
| Nuclear repulsion energy | 131.392948 |
| 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 | 3841 | 3699 | ||||
| 2 | A | 3129 | 3012 | ||||
| 3 | A | 3111 | 2996 | ||||
| 4 | A | 3081 | 2966 | ||||
| 5 | A | 3039 | 2926 | ||||
| 6 | A | 1521 | 1464 | ||||
| 7 | A | 1513 | 1457 | ||||
| 8 | A | 1448 | 1394 | ||||
| 9 | A | 1419 | 1366 | ||||
| 10 | A | 1399 | 1347 | ||||
| 11 | A | 1287 | 1240 | ||||
| 12 | A | 1238 | 1192 | ||||
| 13 | A | 1145 | 1102 | ||||
| 14 | A | 1125 | 1083 | ||||
| 15 | A | 1066 | 1027 | ||||
| 16 | A | 909 | 875 | ||||
| 17 | A | 876 | 844 | ||||
| 18 | A | 521 | 501 | ||||
| 19 | A | 396 | 381 | ||||
| 20 | A | 319 | 307 | ||||
| 21 | A | 160 | 154 |
| A | B | C |
|---|---|---|
| 0.52756 | 0.18495 | 0.15363 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.680 | 0.579 | 0.283 |
| C2 | -0.713 | 0.560 | -0.282 |
| O3 | 1.444 | -0.516 | -0.186 |
| F4 | -1.348 | -0.602 | 0.158 |
| H5 | 1.186 | 1.483 | -0.045 |
| H6 | 0.625 | 0.591 | 1.373 |
| H7 | -1.293 | 1.414 | 0.061 |
| H8 | -0.688 | 0.530 | -1.368 |
| H9 | 0.950 | -1.308 | 0.042 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5027 | 1.4149 | 2.3496 | 1.0874 | 1.0921 | 2.1538 | 2.1442 | 1.9212 | C2 | 1.5027 | 2.4124 | 1.3950 | 2.1247 | 2.1282 | 1.0879 | 1.0869 | 2.5220 | O3 | 1.4149 | 2.4124 | 2.8148 | 2.0206 | 2.0804 | 3.3583 | 2.6526 | 0.9617 | F4 | 2.3496 | 1.3950 | 2.8148 | 3.2879 | 2.6060 | 2.0191 | 2.0109 | 2.4070 | H5 | 1.0874 | 2.1247 | 2.0206 | 3.2879 | 1.7674 | 2.4821 | 2.4841 | 2.8030 | H6 | 1.0921 | 2.1282 | 2.0804 | 2.6060 | 1.7674 | 2.4654 | 3.0399 | 2.3418 | H7 | 2.1538 | 1.0879 | 3.3583 | 2.0191 | 2.4821 | 2.4654 | 1.7858 | 3.5275 | H8 | 2.1442 | 1.0869 | 2.6526 | 2.0109 | 2.4841 | 3.0399 | 1.7858 | 2.8373 | H9 | 1.9212 | 2.5220 | 0.9617 | 2.4070 | 2.8030 | 2.3418 | 3.5275 | 2.8373 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.300 | C1 | C2 | H7 | 111.477 | |
| C1 | C2 | H8 | 110.756 | C1 | O3 | H9 | 106.314 | |
| C2 | C1 | O3 | 111.516 | C2 | C1 | H5 | 109.183 | |
| C2 | C1 | H6 | 109.177 | O3 | C1 | H5 | 106.981 | |
| O3 | C1 | H6 | 111.517 |