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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -672.097835 |
Energy at 298.15K | -672.101124 |
HF Energy | -671.300994 |
Nuclear repulsion energy | 189.041497 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1299 | 1250 | ||||
2 | A' | 770 | 741 | ||||
3 | A' | 494 | 475 | ||||
4 | A' | 353 | 340 | ||||
5 | A" | 714 | 687 | ||||
6 | A" | 364 | 350 |
A | B | C |
---|---|---|
0.27125 | 0.26400 | 0.15713 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.253 | 0.374 | 0.000 |
O2 | -1.074 | 0.957 | 0.000 |
F3 | 0.253 | -0.758 | 1.179 |
F4 | 0.253 | -0.758 | -1.179 |
S1 | O2 | F3 | F4 | |
---|---|---|---|---|
S1 | 1.4494 | 1.6343 | 1.6343 | O2 | 1.4494 | 2.4682 | 2.4682 | F3 | 1.6343 | 2.4682 | 2.3574 | F4 | 1.6343 | 2.4682 | 2.3574 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 106.182 | O2 | S1 | F4 | 106.182 | |
F3 | S1 | F4 | 92.311 |