Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -871.057912 |
Energy at 298.15K | -871.061499 |
HF Energy | -869.968970 |
Nuclear repulsion energy | 405.847959 |
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 | 1388 | 1316 | 252.47 | |||
2 | A1 | 791 | 750 | 55.24 | |||
3 | A1 | 636 | 603 | 2.95 | |||
4 | A1 | 546 | 517 | 38.31 | |||
5 | A1 | 195 | 185 | 0.17 | |||
6 | A2 | 517 | 490 | 0.00 | |||
7 | B1 | 931 | 883 | 250.89 | |||
8 | B1 | 532 | 504 | 30.80 | |||
9 | B1 | 240 | 227 | 0.63 | |||
10 | B2 | 917 | 870 | 471.02 | |||
11 | B2 | 613 | 581 | 46.41 | |||
12 | B2 | 532 | 504 | 0.20 |
A | B | C |
---|---|---|
0.13236 | 0.10330 | 0.10324 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.146 |
O2 | 0.000 | 0.000 | 1.582 |
F3 | 0.000 | 1.619 | -0.058 |
F4 | 0.000 | -1.619 | -0.058 |
F5 | 1.295 | 0.000 | -0.775 |
F6 | -1.295 | 0.000 | -0.775 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4358 | 1.6315 | 1.6315 | 1.5892 | 1.5892 | O2 | 1.4358 | 2.3046 | 2.3046 | 2.6892 | 2.6892 | F3 | 1.6315 | 2.3046 | 3.2373 | 2.1933 | 2.1933 | F4 | 1.6315 | 2.3046 | 3.2373 | 2.1933 | 2.1933 | F5 | 1.5892 | 2.6892 | 2.1933 | 2.1933 | 2.5902 | F6 | 1.5892 | 2.6892 | 2.1933 | 2.1933 | 2.5902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.205 | O2 | S1 | F4 | 97.205 | |
O2 | S1 | F5 | 125.419 | O2 | S1 | F6 | 125.419 | |
F3 | S1 | F4 | 165.590 | F3 | S1 | F5 | 85.832 | |
F3 | S1 | F6 | 85.832 | F4 | S1 | F5 | 85.832 | |
F4 | S1 | F6 | 85.832 | F5 | S1 | F6 | 109.163 |