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 | -871.129646 |
Energy at 298.15K | -871.133027 |
HF Energy | -869.962650 |
Nuclear repulsion energy | 401.197617 |
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 | 1324 | 1278 | ||||
2 | A1 | 735 | 709 | ||||
3 | A1 | 601 | 580 | ||||
4 | A1 | 519 | 501 | ||||
5 | A1 | 178 | 172 | ||||
6 | A2 | 496 | 479 | ||||
7 | B1 | 885 | 854 | ||||
8 | B1 | 505 | 487 | ||||
9 | B1 | 226 | 218 | ||||
10 | B2 | 870 | 840 | ||||
11 | B2 | 580 | 559 | ||||
12 | B2 | 506 | 489 |
A | B | C |
---|---|---|
0.12913 | 0.10116 | 0.10086 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.149 |
O2 | 0.000 | 0.000 | 1.603 |
F3 | 0.000 | 1.635 | -0.066 |
F4 | 0.000 | -1.635 | -0.066 |
F5 | 1.313 | 0.000 | -0.780 |
F6 | -1.313 | 0.000 | -0.780 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4534 | 1.6494 | 1.6494 | 1.6084 | 1.6084 | O2 | 1.4534 | 2.3362 | 2.3362 | 2.7202 | 2.7202 | F3 | 1.6494 | 2.3362 | 3.2708 | 2.2155 | 2.2155 | F4 | 1.6494 | 2.3362 | 3.2708 | 2.2155 | 2.2155 | F5 | 1.6084 | 2.7202 | 2.2155 | 2.2155 | 2.6263 | F6 | 1.6084 | 2.7202 | 2.2155 | 2.2155 | 2.6263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.485 | O2 | S1 | F4 | 97.485 | |
O2 | S1 | F5 | 125.273 | O2 | S1 | F6 | 125.273 | |
F3 | S1 | F4 | 165.031 | F3 | S1 | F5 | 85.686 | |
F3 | S1 | F6 | 85.686 | F4 | S1 | F5 | 85.686 | |
F4 | S1 | F6 | 85.686 | F5 | S1 | F6 | 109.454 |