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 | -696.579046 |
Energy at 298.15K | -696.580166 |
HF Energy | -695.781605 |
Nuclear repulsion energy | 187.175228 |
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' | 791 | 767 | ||||
2 | A' | 548 | 531 | ||||
3 | A' | 336 | 326 | ||||
4 | A' | 183 | 178 | ||||
5 | A" | 683 | 662 | ||||
6 | A" | 432 | 419 |
A | B | C |
---|---|---|
0.42999 | 0.15626 | 0.11725 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.331 | -0.186 | 0.000 |
F2 | 1.251 | 0.083 | 0.000 |
F3 | -0.331 | 0.124 | 1.672 |
F4 | -0.331 | 0.124 | -1.672 |
S1 | F2 | F3 | F4 | |
---|---|---|---|---|
S1 | 1.6045 | 1.7004 | 1.7004 | F2 | 1.6045 | 2.3021 | 2.3021 | F3 | 1.7004 | 2.3021 | 3.3440 | F4 | 1.7004 | 2.3021 | 3.3440 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 88.255 | F2 | S1 | F4 | 88.255 | |
F3 | S1 | F4 | 159.020 |