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 | -895.873544 |
Energy at 298.15K | -895.876611 |
HF Energy | -894.596160 |
Nuclear repulsion energy | 404.788839 |
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 | 863 | 839 | ||||
2 | A1 | 612 | 594 | ||||
3 | A1 | 497 | 483 | ||||
4 | B1 | 412 | 400 | ||||
5 | B2 | 591 | 573 | ||||
6 | B2 | 215 | 209 | ||||
7 | E | 829 | 805 | ||||
7 | E | 829 | 805 | ||||
8 | E | 469 | 456 | ||||
8 | E | 469 | 456 | ||||
9 | E | 321 | 312 | ||||
9 | E | 321 | 312 |
A | B | C |
---|---|---|
0.11484 | 0.11484 | 0.08110 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.208 |
F2 | 0.000 | 0.000 | -1.387 |
F3 | 0.000 | 1.654 | 0.254 |
F4 | -1.654 | 0.000 | 0.254 |
F5 | 0.000 | -1.654 | 0.254 |
F6 | 1.654 | 0.000 | 0.254 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5949 | 1.6546 | 1.6546 | 1.6546 | 1.6546 | F2 | 1.5949 | 2.3303 | 2.3303 | 2.3303 | 2.3303 | F3 | 1.6546 | 2.3303 | 2.3390 | 3.3078 | 2.3390 | F4 | 1.6546 | 2.3303 | 2.3390 | 2.3390 | 3.3078 | F5 | 1.6546 | 2.3303 | 3.3078 | 2.3390 | 2.3390 | F6 | 1.6546 | 2.3303 | 2.3390 | 3.3078 | 2.3390 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.618 | F2 | S1 | F4 | 91.618 | |
F2 | S1 | F5 | 91.618 | F2 | S1 | F6 | 91.618 | |
F3 | S1 | F4 | 89.954 | F3 | S1 | F5 | 176.764 | |
F3 | S1 | F6 | 89.954 | F4 | S1 | F5 | 89.954 | |
F4 | S1 | F6 | 176.764 | F5 | S1 | F6 | 89.954 |