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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -176.326521 |
| Energy at 298.15K | -176.322457 |
| HF Energy | -175.639962 |
| Nuclear repulsion energy | 56.171273 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | 0.68 | 0.00 | |||||
| 1 | 0 | 1 | 1 | 0.00 | |||
| 1 | -0.03 | 0.00 | |||||
| 1 | 0 | 0.00 | |||||
| 1 | 0 | 0.28 | |||||
| 1 | 0 | 0.54 | |||||
| 1 | 0 | -0.04 | |||||
| 1 | 0 | 0.00 | |||||
| 1 | 0 | 0.00 |
| B |
|---|
| 0.31713 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.095 |
| C2 | 0.000 | 0.000 | -1.274 |
| F3 | 0.000 | 0.000 | 1.172 |
| H4 | 0.000 | 0.000 | -2.332 |
| C1 | C2 | F3 | H4 | |
|---|---|---|---|---|
| C1 | 1.1799 | 1.2664 | 2.2377 | C2 | 1.1799 | 2.4463 | 1.0578 | F3 | 1.2664 | 2.4463 | 3.5041 | H4 | 2.2377 | 1.0578 | 3.5041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 180.000 | C2 | C1 | F3 | 180.000 |