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 | -224.436875 |
Energy at 298.15K | -224.436656 |
HF Energy | -223.726590 |
Nuclear repulsion energy | 55.573813 |
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 | 1193 | 1193 | 111.74 | |||
2 | A1 | 538 | 538 | 24.44 | |||
3 | B2 | 1463 | 1463 | 372.99 |
A | B | C |
---|---|---|
4.84454 | 0.34616 | 0.32308 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.500 |
F2 | 0.000 | 1.132 | -0.139 |
F3 | 0.000 | -1.132 | -0.139 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.2997 | 1.2997 | F2 | 1.2997 | 2.2642 | F3 | 1.2997 | 2.2642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 121.156 |