|   | 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 | C2V | 2A1 | 
| hartrees | |
|---|---|
| Energy at 0K | -224.487489 | 
| Energy at 298.15K | -224.487251 | 
| HF Energy | -224.319002 | 
| Nuclear repulsion energy | 55.053508 | 
| Mode Number | Symmetry | Frequency (cm-1) | Scaled Frequency (cm-1) | IR Intensities (km mol-1) | Raman Act (Å4/u) | Dep P | Dep U | 
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1144 | 1144 | 100.22 | |||
| 2 | A1 | 525 | 525 | 23.10 | |||
| 3 | B2 | 1401 | 1401 | 340.58 | 
| A | B | C | 
|---|---|---|
| 4.75296 | 0.33973 | 0.31707 | 
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) | 
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.504 | 
| F2 | 0.000 | 1.143 | -0.140 | 
| F3 | 0.000 | -1.143 | -0.140 | 
| B1 | F2 | F3 | |
|---|---|---|---|
| B1 | 1.3120 | 1.3120 | F2 | 1.3120 | 2.2855 | F3 | 1.3120 | 2.2855 | 
 
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | B1 | F3 | 121.148 |