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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1355.485926 |
Energy at 298.15K | -1355.490132 |
HF Energy | -1354.151095 |
Nuclear repulsion energy | 634.800580 |
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 | 859 | 821 | 455.38 | |||
2 | A1 | 689 | 658 | 12.84 | |||
3 | A1 | 599 | 572 | 95.10 | |||
4 | A1 | 400 | 382 | 1.93 | |||
5 | B1 | 493 | 471 | 0.00 | |||
6 | B2 | 626 | 598 | 0.00 | |||
7 | B2 | 335 | 320 | 0.00 | |||
8 | E | 925 | 883 | 379.05 | |||
8 | E | 925 | 883 | 379.05 | |||
9 | E | 570 | 545 | 23.29 | |||
9 | E | 570 | 545 | 23.29 | |||
10 | E | 432 | 413 | 1.99 | |||
10 | E | 432 | 413 | 1.99 | |||
11 | E | 262 | 250 | 0.04 | |||
11 | E | 262 | 250 | 0.04 |
A | B | C |
---|---|---|
0.08781 | 0.05941 | 0.05941 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.259 |
Cl2 | 0.000 | 0.000 | 1.815 |
F3 | 0.000 | 1.589 | -0.281 |
F4 | 1.589 | 0.000 | -0.281 |
F5 | 0.000 | -1.589 | -0.281 |
F6 | -1.589 | 0.000 | -0.281 |
F7 | 0.000 | 0.000 | -1.842 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0738 | 1.5895 | 1.5895 | 1.5895 | 1.5895 | 1.5826 | Cl2 | 2.0738 | 2.6304 | 2.6304 | 2.6304 | 2.6304 | 3.6564 | F3 | 1.5895 | 2.6304 | 2.2477 | 3.1788 | 2.2477 | 2.2274 | F4 | 1.5895 | 2.6304 | 2.2477 | 2.2477 | 3.1788 | 2.2274 | F5 | 1.5895 | 2.6304 | 3.1788 | 2.2477 | 2.2477 | 2.2274 | F6 | 1.5895 | 2.6304 | 2.2477 | 3.1788 | 2.2477 | 2.2274 | F7 | 1.5826 | 3.6564 | 2.2274 | 2.2274 | 2.2274 | 2.2274 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.795 | Cl2 | S1 | F4 | 90.795 | |
Cl2 | S1 | F5 | 90.795 | Cl2 | S1 | F6 | 90.795 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.989 | |
F3 | S1 | F5 | 178.411 | F3 | S1 | F6 | 89.989 | |
F3 | S1 | F7 | 89.205 | F4 | S1 | F5 | 89.989 | |
F4 | S1 | F6 | 178.411 | F4 | S1 | F7 | 89.205 | |
F5 | S1 | F6 | 89.989 | F5 | S1 | F7 | 89.205 | |
F6 | S1 | F7 | 89.205 |