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 | -696.545329 |
Energy at 298.15K | -696.546499 |
HF Energy | -695.778230 |
Nuclear repulsion energy | 188.439217 |
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' | 818 | 818 | ||||
2 | A' | 569 | 569 | ||||
3 | A' | 346 | 346 | ||||
4 | A' | 186 | 186 | ||||
5 | A" | 690 | 690 | ||||
6 | A" | 443 | 443 |
A | B | C |
---|---|---|
0.42876 | 0.15919 | 0.11937 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.331 | -0.188 | 0.000 |
F2 | 1.249 | 0.033 | 0.000 |
F3 | -0.331 | 0.151 | 1.654 |
F4 | -0.331 | 0.151 | -1.654 |
S1 | F2 | F3 | F4 | |
---|---|---|---|---|
S1 | 1.5954 | 1.6880 | 1.6880 | F2 | 1.5954 | 2.2901 | 2.2901 | F3 | 1.6880 | 2.2901 | 3.3072 | F4 | 1.6880 | 2.2901 | 3.3072 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 88.401 | F2 | S1 | F4 | 88.401 | |
F3 | S1 | F4 | 156.817 |