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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -211.259832 |
| Energy at 298.15K | -211.259550 |
| HF Energy | -210.934820 |
| Nuclear repulsion energy | 58.529832 |
| 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' | 2304 | 2199 | 1214.20 | |||
| 2 | A' | 1003 | 957 | 110.70 | |||
| 3 | A' | 614 | 586 | 7.71 |
| A | B | C |
|---|---|---|
| 6.26004 | 0.35821 | 0.33882 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.038 | -0.486 | 0.000 |
| C2 | 0.000 | 0.428 | 0.000 |
| O3 | 1.168 | 0.225 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3831 | 2.3177 | C2 | 1.3831 | 1.1852 | O3 | 2.3177 | 1.1852 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 128.781 |