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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -696.882900 |
Energy at 298.15K | -696.884140 |
HF Energy | -695.877291 |
Nuclear repulsion energy | 190.963400 |
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' | 848 | 848 | ||||
2 | A' | 581 | 581 | ||||
3 | A' | 363 | 363 | ||||
4 | A' | 177 | 177 | ||||
5 | A" | 730 | 730 | ||||
6 | A" | 467 | 467 |
A | B | C |
---|---|---|
0.45210 | 0.16244 | 0.12162 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.323 | -0.180 | 0.000 |
F2 | 1.220 | 0.145 | 0.000 |
F3 | -0.323 | 0.088 | 1.643 |
F4 | -0.323 | 0.088 | -1.643 |
S1 | F2 | F3 | F4 | |
---|---|---|---|---|
S1 | 1.5766 | 1.6646 | 1.6646 | F2 | 1.5766 | 2.2544 | 2.2544 | F3 | 1.6646 | 2.2544 | 3.2857 | F4 | 1.6646 | 2.2544 | 3.2857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 88.098 | F2 | S1 | F4 | 88.098 | |
F3 | S1 | F4 | 161.477 |