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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -895.689557 |
Energy at 298.15K | -895.692787 |
HF Energy | -894.531477 |
Nuclear repulsion energy | 405.565092 |
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 | 878 | 847 | ||||
2 | A1 | 643 | 620 | ||||
3 | A1 | 518 | 500 | ||||
4 | B1 | 428 | 413 | ||||
5 | B2 | 616 | 595 | ||||
6 | B2 | 225 | 217 | ||||
7 | E | 888 | 857 | ||||
7 | E | 888 | 857 | ||||
8 | E | 486 | 469 | ||||
8 | E | 486 | 469 | ||||
9 | E | 336 | 324 | ||||
9 | E | 336 | 324 |
A | B | C |
---|---|---|
0.11516 | 0.11516 | 0.08157 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.207 |
F2 | 0.000 | 0.000 | -1.390 |
F3 | 0.000 | 1.649 | 0.255 |
F4 | -1.649 | 0.000 | 0.255 |
F5 | 0.000 | -1.649 | 0.255 |
F6 | 1.649 | 0.000 | 0.255 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5975 | 1.6498 | 1.6498 | 1.6498 | 1.6498 | F2 | 1.5975 | 2.3298 | 2.3298 | 2.3298 | 2.3298 | F3 | 1.6498 | 2.3298 | 2.3321 | 3.2982 | 2.3321 | F4 | 1.6498 | 2.3298 | 2.3321 | 2.3321 | 3.2982 | F5 | 1.6498 | 2.3298 | 3.2982 | 2.3321 | 2.3321 | F6 | 1.6498 | 2.3298 | 2.3321 | 3.2982 | 2.3321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.673 | F2 | S1 | F4 | 91.673 | |
F2 | S1 | F5 | 91.673 | F2 | S1 | F6 | 91.673 | |
F3 | S1 | F4 | 89.951 | F3 | S1 | F5 | 176.654 | |
F3 | S1 | F6 | 89.951 | F4 | S1 | F5 | 89.951 | |
F4 | S1 | F6 | 176.654 | F5 | S1 | F6 | 89.951 |