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 | -747.154733 |
Energy at 298.15K | -747.157492 |
HF Energy | -746.157428 |
Nuclear repulsion energy | 284.238003 |
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 | 1156 | ||||
2 | A1 | 788 | 759 | ||||
3 | A1 | 499 | 480 | ||||
4 | A1 | 351 | 339 | ||||
5 | A2 | 351 | 339 | ||||
6 | B1 | 831 | 800 | ||||
7 | B1 | 492 | 473 | ||||
8 | B2 | 1452 | 1398 | ||||
9 | B2 | 506 | 487 |
A | B | C |
---|---|---|
0.16103 | 0.16076 | 0.15920 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.182 |
O2 | 0.000 | 1.285 | 0.823 |
O3 | 0.000 | -1.285 | 0.823 |
F4 | 1.168 | 0.000 | -0.893 |
F5 | -1.168 | 0.000 | -0.893 |
S1 | O2 | O3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.4368 | 1.4368 | 1.5872 | 1.5872 | O2 | 1.4368 | 2.5709 | 2.4420 | 2.4420 | O3 | 1.4368 | 2.5709 | 2.4420 | 2.4420 | F4 | 1.5872 | 2.4420 | 2.4420 | 2.3358 | F5 | 1.5872 | 2.4420 | 2.4420 | 2.3358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 126.927 | O2 | S1 | F4 | 107.610 | |
O2 | S1 | F5 | 107.610 | O3 | S1 | F4 | 107.610 | |
O3 | S1 | F5 | 107.610 | F4 | S1 | F5 | 94.753 |