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 | -224.105621 |
Energy at 298.15K | -224.105346 |
HF Energy | -223.633910 |
Nuclear repulsion energy | 54.088875 |
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 | 1102 | 1062 | 113.83 | |||
2 | A1 | 483 | 465 | 22.12 | |||
3 | B2 | 1338 | 1289 | 383.41 |
A | B | C |
---|---|---|
4.45100 | 0.32984 | 0.30708 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.521 |
F2 | 0.000 | 1.160 | -0.145 |
F3 | 0.000 | -1.160 | -0.145 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.3374 | 1.3374 | F2 | 1.3374 | 2.3195 | F3 | 1.3374 | 2.3195 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 120.259 |