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 | -746.946453 |
Energy at 298.15K | -746.949187 |
HF Energy | -746.018772 |
Nuclear repulsion energy | 281.460122 |
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 | 1200 | 1143 | ||||
2 | A1 | 793 | 756 | ||||
3 | A1 | 498 | 475 | ||||
4 | A1 | 346 | 330 | ||||
5 | A2 | 343 | 327 | ||||
6 | B1 | 843 | 804 | ||||
7 | B1 | 489 | 466 | ||||
8 | B2 | 1428 | 1361 | ||||
9 | B2 | 491 | 468 |
A | B | C |
---|---|---|
0.15893 | 0.15676 | 0.15578 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.185 |
O2 | 0.000 | 1.292 | 0.837 |
O3 | 0.000 | -1.292 | 0.837 |
F4 | 1.178 | 0.000 | -0.909 |
F5 | -1.178 | 0.000 | -0.909 |
S1 | O2 | O3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.4466 | 1.4466 | 1.6075 | 1.6075 | O2 | 1.4466 | 2.5833 | 2.4702 | 2.4702 | O3 | 1.4466 | 2.5833 | 2.4702 | 2.4702 | F4 | 1.6075 | 2.4702 | 2.4702 | 2.3554 | F5 | 1.6075 | 2.4702 | 2.4702 | 2.3554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 126.478 | O2 | S1 | F4 | 107.847 | |
O2 | S1 | F5 | 107.847 | O3 | S1 | F4 | 107.847 | |
O3 | S1 | F5 | 107.847 | F4 | S1 | F5 | 94.213 |