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 | -989.178225 |
Energy at 298.15K | -989.178971 |
HF Energy | -988.776911 |
Nuclear repulsion energy | 219.893176 |
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' | 634 | 615 | ||||
2 | A' | 507 | 492 | ||||
3 | A' | 293 | 284 | ||||
4 | A' | 238 | 231 | ||||
5 | A" | 657 | 637 | ||||
6 | A" | 191 | 186 |
A | B | C |
---|---|---|
0.23186 | 0.10871 | 0.08419 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.605 | 0.146 | 0.000 |
S2 | -1.286 | 1.034 | 0.000 |
F3 | 0.605 | -1.049 | 1.245 |
F4 | 0.605 | -1.049 | -1.245 |
S1 | S2 | F3 | F4 | |
---|---|---|---|---|
S1 | 2.0887 | 1.7262 | 1.7262 | S2 | 2.0887 | 3.0764 | 3.0764 | F3 | 1.7262 | 3.0764 | 2.4908 | F4 | 1.7262 | 3.0764 | 2.4908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | S1 | F3 | 107.113 | S2 | S1 | F4 | 107.113 | |
F3 | S1 | F4 | 92.351 |