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 | -224.301227 |
Energy at 298.15K | -224.300994 |
HF Energy | -223.706984 |
Nuclear repulsion energy | 55.026528 |
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 | 1163 | 1127 | ||||
2 | A1 | 522 | 506 | ||||
3 | B2 | 1434 | 1390 |
A | B | C |
---|---|---|
4.76509 | 0.33920 | 0.31666 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.504 |
F2 | 0.000 | 1.144 | -0.140 |
F3 | 0.000 | -1.144 | -0.140 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.3124 | 1.3124 | F2 | 1.3124 | 2.2873 | F3 | 1.3124 | 2.2873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 121.249 |