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 | -872.179789 |
Energy at 298.15K | -872.183138 |
HF Energy | -871.814370 |
Nuclear repulsion energy | 404.367638 |
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 | 1329 | 1264 | 219.54 | |||
2 | A1 | 735 | 699 | 61.60 | |||
3 | A1 | 573 | 545 | 3.00 | |||
4 | A1 | 520 | 495 | 27.74 | |||
5 | A1 | 158 | 150 | 0.01 | |||
6 | A2 | 512 | 487 | 0.00 | |||
7 | B1 | 870 | 828 | 262.20 | |||
8 | B1 | 514 | 488 | 20.23 | |||
9 | B1 | 251 | 239 | 0.02 | |||
10 | B2 | 813 | 773 | 503.90 | |||
11 | B2 | 583 | 554 | 27.37 | |||
12 | B2 | 502 | 478 | 0.02 |
A | B | C |
---|---|---|
0.13099 | 0.10413 | 0.10109 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.145 |
O2 | 0.000 | 0.000 | 1.584 |
F3 | 0.000 | 1.622 | -0.092 |
F4 | 0.000 | -1.622 | -0.092 |
F5 | 1.326 | 0.000 | -0.740 |
F6 | -1.326 | 0.000 | -0.740 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4387 | 1.6393 | 1.6393 | 1.5941 | 1.5941 | O2 | 1.4387 | 2.3323 | 2.3323 | 2.6756 | 2.6756 | F3 | 1.6393 | 2.3323 | 3.2442 | 2.1929 | 2.1929 | F4 | 1.6393 | 2.3323 | 3.2442 | 2.1929 | 2.1929 | F5 | 1.5941 | 2.6756 | 2.1929 | 2.1929 | 2.6513 | F6 | 1.5941 | 2.6756 | 2.1929 | 2.1929 | 2.6513 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.313 | O2 | S1 | F4 | 98.313 | |
O2 | S1 | F5 | 123.737 | O2 | S1 | F6 | 123.737 | |
F3 | S1 | F4 | 163.373 | F3 | S1 | F5 | 85.394 | |
F3 | S1 | F6 | 85.394 | F4 | S1 | F5 | 85.394 | |
F4 | S1 | F6 | 85.394 | F5 | S1 | F6 | 112.526 |