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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 | -253.729458 |
| Energy at 298.15K | |
| HF Energy | -252.969255 |
| Nuclear repulsion energy | 129.413157 |
| 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 | 3731 | 3645 | ||||
| 2 | A | 3142 | 3069 | ||||
| 3 | A | 3123 | 3051 | ||||
| 4 | A | 3076 | 3005 | ||||
| 5 | A | 3031 | 2961 | ||||
| 6 | A | 1553 | 1517 | ||||
| 7 | A | 1546 | 1510 | ||||
| 8 | A | 1466 | 1432 | ||||
| 9 | A | 1436 | 1403 | ||||
| 10 | A | 1411 | 1378 | ||||
| 11 | A | 1278 | 1249 | ||||
| 12 | A | 1244 | 1215 | ||||
| 13 | A | 1158 | 1131 | ||||
| 14 | A | 1120 | 1094 | ||||
| 15 | A | 1070 | 1045 | ||||
| 16 | A | 919 | 898 | ||||
| 17 | A | 887 | 866 | ||||
| 18 | A | 529 | 517 | ||||
| 19 | A | 446 | 436 | ||||
| 20 | A | 327 | 319 | ||||
| 21 | A | 172 | 168 |
| A | B | C |
|---|---|---|
| 0.51182 | 0.17934 | 0.14910 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.688 | 0.583 | 0.290 |
| C2 | -0.717 | 0.575 | -0.287 |
| O3 | 1.465 | -0.521 | -0.192 |
| F4 | -1.372 | -0.612 | 0.159 |
| H5 | 1.210 | 1.500 | -0.037 |
| H6 | 0.635 | 0.582 | 1.397 |
| H7 | -1.313 | 1.434 | 0.071 |
| H8 | -0.704 | 0.537 | -1.390 |
| H9 | 0.980 | -1.326 | 0.047 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5195 | 1.4332 | 2.3850 | 1.1046 | 1.1085 | 2.1858 | 2.1820 | 1.9469 | C2 | 1.5195 | 2.4438 | 1.4266 | 2.1522 | 2.1600 | 1.1046 | 1.1034 | 2.5710 | O3 | 1.4332 | 2.4438 | 2.8595 | 2.0431 | 2.1046 | 3.4069 | 2.6937 | 0.9694 | F4 | 2.3850 | 1.4266 | 2.8595 | 3.3410 | 2.6429 | 2.0481 | 2.0403 | 2.4612 | H5 | 1.1046 | 2.1522 | 2.0431 | 3.3410 | 1.7976 | 2.5261 | 2.5336 | 2.8371 | H6 | 1.1085 | 2.1600 | 2.1046 | 2.6429 | 1.7976 | 2.5063 | 3.0921 | 2.3629 | H7 | 2.1858 | 1.1046 | 3.4069 | 2.0481 | 2.5261 | 2.5063 | 1.8189 | 3.5889 | H8 | 2.1820 | 1.1034 | 2.6937 | 2.0403 | 2.5336 | 3.0921 | 1.8189 | 2.8935 | H9 | 1.9469 | 2.5710 | 0.9694 | 2.4612 | 2.8371 | 2.3629 | 3.5889 | 2.8935 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.062 | C1 | C2 | H7 | 111.839 | |
| C1 | C2 | H8 | 111.607 | C1 | O3 | H9 | 106.656 | |
| C2 | C1 | O3 | 111.683 | C2 | C1 | H5 | 109.183 | |
| C2 | C1 | H6 | 109.562 | O3 | C1 | H5 | 106.520 | |
| O3 | C1 | H6 | 111.157 |