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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 | -253.663951 |
| Energy at 298.15K | |
| HF Energy | -252.946172 |
| Nuclear repulsion energy | 130.752930 |
| 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 | 3817 | 3684 | ||||
| 2 | A | 3139 | 3029 | ||||
| 3 | A | 3120 | 3011 | ||||
| 4 | A | 3069 | 2962 | ||||
| 5 | A | 3022 | 2916 | ||||
| 6 | A | 1497 | 1445 | ||||
| 7 | A | 1494 | 1442 | ||||
| 8 | A | 1452 | 1402 | ||||
| 9 | A | 1418 | 1368 | ||||
| 10 | A | 1389 | 1341 | ||||
| 11 | A | 1268 | 1223 | ||||
| 12 | A | 1232 | 1189 | ||||
| 13 | A | 1139 | 1099 | ||||
| 14 | A | 1121 | 1082 | ||||
| 15 | A | 1066 | 1029 | ||||
| 16 | A | 908 | 876 | ||||
| 17 | A | 874 | 843 | ||||
| 18 | A | 520 | 502 | ||||
| 19 | A | 444 | 428 | ||||
| 20 | A | 319 | 308 | ||||
| 21 | A | 167 | 161 |
| A | B | C |
|---|---|---|
| 0.51367 | 0.18632 | 0.15345 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.694 | 0.585 | 0.278 |
| C2 | -0.719 | 0.572 | -0.277 |
| O3 | 1.432 | -0.533 | -0.188 |
| F4 | -1.338 | -0.609 | 0.159 |
| H5 | 1.218 | 1.494 | -0.068 |
| H6 | 0.645 | 0.618 | 1.387 |
| H7 | -1.313 | 1.433 | 0.082 |
| H8 | -0.703 | 0.556 | -1.382 |
| H9 | 0.888 | -1.300 | 0.045 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5180 | 1.4179 | 2.3599 | 1.1047 | 1.1112 | 2.1872 | 2.1696 | 1.9095 | C2 | 1.5180 | 2.4192 | 1.4026 | 2.1559 | 2.1523 | 1.1058 | 1.1051 | 2.4878 | O3 | 1.4179 | 2.4192 | 2.7922 | 2.0418 | 2.1033 | 3.3864 | 2.6777 | 0.9690 | F4 | 2.3599 | 1.4026 | 2.7922 | 3.3181 | 2.6357 | 2.0440 | 2.0335 | 2.3332 | H5 | 1.1047 | 2.1559 | 2.0418 | 3.3181 | 1.7924 | 2.5358 | 2.5098 | 2.8162 | H6 | 1.1112 | 2.1523 | 2.1033 | 2.6357 | 1.7924 | 2.4903 | 3.0805 | 2.3538 | H7 | 2.1872 | 1.1058 | 3.3864 | 2.0440 | 2.5358 | 2.4903 | 1.8113 | 3.5091 | H8 | 2.1696 | 1.1051 | 2.6777 | 2.0335 | 2.5098 | 3.0805 | 1.8113 | 2.8310 | H9 | 1.9095 | 2.4878 | 0.9690 | 2.3332 | 2.8162 | 2.3538 | 3.5091 | 2.8310 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.742 | C1 | C2 | H7 | 111.981 | |
| C1 | C2 | H8 | 110.618 | C1 | O3 | H9 | 104.688 | |
| C2 | C1 | O3 | 110.937 | C2 | C1 | H5 | 109.567 | |
| C2 | C1 | H6 | 108.906 | O3 | C1 | H5 | 107.421 | |
| O3 | C1 | H6 | 111.968 |