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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 | -253.789188 |
| Energy at 298.15K | |
| HF Energy | -253.029893 |
| Nuclear repulsion energy | 130.385234 |
| 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 | 3824 | 3682 | ||||
| 2 | A | 3148 | 3032 | ||||
| 3 | A | 3126 | 3010 | ||||
| 4 | A | 3080 | 2966 | ||||
| 5 | A | 3041 | 2928 | ||||
| 6 | A | 1517 | 1461 | ||||
| 7 | A | 1509 | 1453 | ||||
| 8 | A | 1461 | 1407 | ||||
| 9 | A | 1430 | 1377 | ||||
| 10 | A | 1402 | 1350 | ||||
| 11 | A | 1283 | 1236 | ||||
| 12 | A | 1232 | 1186 | ||||
| 13 | A | 1143 | 1101 | ||||
| 14 | A | 1109 | 1068 | ||||
| 15 | A | 1053 | 1014 | ||||
| 16 | A | 902 | 869 | ||||
| 17 | A | 868 | 835 | ||||
| 18 | A | 518 | 499 | ||||
| 19 | A | 426 | 411 | ||||
| 20 | A | 320 | 308 | ||||
| 21 | A | 153 | 147 |
| A | B | C |
|---|---|---|
| 0.52597 | 0.18011 | 0.15046 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.683 | 0.577 | 0.287 |
| C2 | -0.716 | 0.561 | -0.285 |
| O3 | 1.465 | -0.514 | -0.188 |
| F4 | -1.371 | -0.602 | 0.158 |
| H5 | 1.189 | 1.490 | -0.034 |
| H6 | 0.624 | 0.578 | 1.383 |
| H7 | -1.296 | 1.422 | 0.055 |
| H8 | -0.691 | 0.522 | -1.377 |
| H9 | 0.980 | -1.314 | 0.046 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5118 | 1.4233 | 2.3716 | 1.0926 | 1.0976 | 2.1648 | 2.1586 | 1.9291 | C2 | 1.5118 | 2.4332 | 1.4057 | 2.1343 | 2.1402 | 1.0932 | 1.0922 | 2.5495 | O3 | 1.4233 | 2.4332 | 2.8585 | 2.0287 | 2.0901 | 3.3810 | 2.6709 | 0.9655 | F4 | 2.3716 | 1.4057 | 2.8585 | 3.3113 | 2.6219 | 2.0280 | 2.0196 | 2.4587 | H5 | 1.0926 | 2.1343 | 2.0287 | 3.3113 | 1.7775 | 2.4872 | 2.5047 | 2.8137 | H6 | 1.0976 | 2.1402 | 2.0901 | 2.6219 | 1.7775 | 2.4826 | 3.0577 | 2.3444 | H7 | 2.1648 | 1.0932 | 3.3810 | 2.0280 | 2.4872 | 2.4826 | 1.7963 | 3.5592 | H8 | 2.1586 | 1.0922 | 2.6709 | 2.0196 | 2.5047 | 3.0577 | 1.7963 | 2.8612 | H9 | 1.9291 | 2.5495 | 0.9655 | 2.4587 | 2.8137 | 2.3444 | 3.5592 | 2.8612 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.699 | C1 | C2 | H7 | 111.391 | |
| C1 | C2 | H8 | 110.955 | C1 | O3 | H9 | 106.134 | |
| C2 | C1 | O3 | 111.953 | C2 | C1 | H5 | 109.004 | |
| C2 | C1 | H6 | 109.172 | O3 | C1 | H5 | 106.745 | |
| O3 | C1 | H6 | 111.360 |