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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -785.231519 |
Energy at 298.15K | |
HF Energy | -785.037162 |
Nuclear repulsion energy | 272.625155 |
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 | 630 | 630 | ||||
2 | A1 | 353 | 353 | ||||
3 | B1 | 372 | 372 | ||||
4 | B2 | 548 | 548 | ||||
5 | B2 | 136 | 136 | ||||
6 | E | 711 | 711 | ||||
7 | E | 711 | 711 | ||||
8 | E | 361 | 361 | ||||
9 | E | 361 | 361 |
A | B | C |
---|---|---|
0.15066 | 0.15066 | 0.08214 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.445 |
F2 | 0.000 | 1.643 | -0.198 |
F3 | 0.000 | -1.643 | -0.198 |
F4 | 1.643 | 0.000 | -0.198 |
F5 | -1.643 | 0.000 | -0.198 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.7643 | 1.7643 | 1.7643 | 1.7643 | F2 | 1.7643 | 3.2867 | 2.3240 | 2.3240 | F3 | 1.7643 | 3.2867 | 2.3240 | 2.3240 | F4 | 1.7643 | 2.3240 | 2.3240 | 3.2867 | F5 | 1.7643 | 2.3240 | 2.3240 | 3.2867 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 137.313 | F2 | S1 | F4 | 82.388 | |
F2 | S1 | F5 | 82.388 | F3 | S1 | F4 | 82.388 | |
F3 | S1 | F5 | 82.388 | F4 | S1 | F5 | 137.313 |