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 | -222.693639 |
Energy at 298.15K | -222.693405 |
HF Energy | -222.411249 |
Nuclear repulsion energy | 53.690236 |
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 | 1190 | 1144 | 77.85 | |||
2 | A1 | 520 | 499 | 28.19 | |||
3 | B2 | 1515 | 1457 | 223.85 |
A | B | C |
---|---|---|
4.41499 | 0.32458 | 0.30235 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.523 |
F2 | 0.000 | 1.169 | -0.145 |
F3 | 0.000 | -1.169 | -0.145 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.3469 | 1.3469 | F2 | 1.3469 | 2.3383 | F3 | 1.3469 | 2.3383 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 120.456 |