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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -890.799695 |
Energy at 298.15K | -890.803182 |
HF Energy | -890.068912 |
Nuclear repulsion energy | 414.568980 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 972 | 972 | ||||
2 | A1 | 558 | 558 | ||||
3 | B1 | 458 | 458 | ||||
4 | B2 | 234 | 234 | ||||
5 | E | 974 | 974 | ||||
6 | E | 974 | 974 | ||||
7 | E | 699 | 699 | ||||
7 | E | 674 | 674 | ||||
8 | E | 521 | 521 | ||||
8 | E | 521 | 521 | ||||
9 | E | 356 | 356 | ||||
9 | E | 356 | 356 |
A | B | C |
---|---|---|
0.12046 | 0.12046 | 0.08529 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.212 |
F2 | 0.000 | 0.000 | -1.359 |
F3 | 0.000 | 1.613 | 0.246 |
F4 | -1.613 | 0.000 | 0.246 |
F5 | 0.000 | -1.613 | 0.246 |
F6 | 1.613 | 0.000 | 0.246 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5708 | 1.6131 | 1.6131 | 1.6131 | 1.6131 | F2 | 1.5708 | 2.2753 | 2.2753 | 2.2753 | 2.2753 | F3 | 1.6131 | 2.2753 | 2.2807 | 3.2254 | 2.2807 | F4 | 1.6131 | 2.2753 | 2.2807 | 2.2807 | 3.2254 | F5 | 1.6131 | 2.2753 | 3.2254 | 2.2807 | 2.2807 | F6 | 1.6131 | 2.2753 | 2.2807 | 3.2254 | 2.2807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.214 | F2 | S1 | F4 | 91.214 | |
F2 | S1 | F5 | 91.214 | F2 | S1 | F6 | 91.214 | |
F3 | S1 | F4 | 89.974 | F3 | S1 | F5 | 177.571 | |
F3 | S1 | F6 | 89.974 | F4 | S1 | F5 | 89.974 | |
F4 | S1 | F6 | 177.571 | F5 | S1 | F6 | 89.974 |