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 | -747.075512 |
Energy at 298.15K | -747.078155 |
HF Energy | -746.063225 |
Nuclear repulsion energy | 279.913781 |
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 | 1151 | 1126 | ||||
2 | A1 | 774 | 757 | ||||
3 | A1 | 482 | 471 | ||||
4 | A1 | 333 | 326 | ||||
5 | A2 | 326 | 319 | ||||
6 | B1 | 817 | 799 | ||||
7 | B1 | 472 | 462 | ||||
8 | B2 | 1368 | 1338 | ||||
9 | B2 | 472 | 462 |
A | B | C |
---|---|---|
0.15747 | 0.15545 | 0.15359 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.185 |
O2 | 0.000 | 1.301 | 0.843 |
O3 | 0.000 | -1.301 | 0.843 |
F4 | 1.180 | 0.000 | -0.914 |
F5 | -1.180 | 0.000 | -0.914 |
S1 | O2 | O3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.4583 | 1.4583 | 1.6127 | 1.6127 | O2 | 1.4583 | 2.6029 | 2.4848 | 2.4848 | O3 | 1.4583 | 2.6029 | 2.4848 | 2.4848 | F4 | 1.6127 | 2.4848 | 2.4848 | 2.3592 | F5 | 1.6127 | 2.4848 | 2.4848 | 2.3592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 126.371 | O2 | S1 | F4 | 107.915 | |
O2 | S1 | F5 | 107.915 | O3 | S1 | F4 | 107.915 | |
O3 | S1 | F5 | 107.915 | F4 | S1 | F5 | 94.018 |