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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -957.554258 |
Energy at 298.15K | -957.556896 |
Nuclear repulsion energy | 406.325116 |
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 | 698 | 677 | 71.39 | |||
2 | A1 | 511 | 495 | 2.60 | |||
3 | A1 | 436 | 423 | 33.68 | |||
4 | B1 | 336 | 325 | 0.00 | |||
5 | B2 | 476 | 461 | 0.00 | |||
6 | B2 | 246 | 238 | 0.00 | |||
7 | E | 755 | 732 | 401.28 | |||
7 | E | 755 | 732 | 401.28 | |||
8 | E | 445 | 432 | 0.57 | |||
8 | E | 445 | 432 | 0.57 | |||
9 | E | 275 | 266 | 0.04 | |||
9 | E | 275 | 266 | 0.04 |
A | B | C |
---|---|---|
0.11026 | 0.11026 | 0.07476 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.311 |
F2 | 0.000 | 0.000 | -1.339 |
F3 | 0.000 | 1.723 | 0.188 |
F4 | -1.723 | 0.000 | 0.188 |
F5 | 0.000 | -1.723 | 0.188 |
F6 | 1.723 | 0.000 | 0.188 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6506 | 1.7270 | 1.7270 | 1.7270 | 1.7270 | F2 | 1.6506 | 2.3021 | 2.3021 | 2.3021 | 2.3021 | F3 | 1.7270 | 2.3021 | 2.4360 | 3.4451 | 2.4360 | F4 | 1.7270 | 2.3021 | 2.4360 | 2.4360 | 3.4451 | F5 | 1.7270 | 2.3021 | 3.4451 | 2.4360 | 2.4360 | F6 | 1.7270 | 2.3021 | 2.4360 | 3.4451 | 2.4360 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 85.902 | F2 | Cl1 | F4 | 85.902 | |
F2 | Cl1 | F5 | 85.902 | F2 | Cl1 | F6 | 85.902 | |
F3 | Cl1 | F4 | 89.707 | F3 | Cl1 | F5 | 171.804 | |
F3 | Cl1 | F6 | 89.707 | F4 | Cl1 | F5 | 89.707 | |
F4 | Cl1 | F6 | 171.804 | F5 | Cl1 | F6 | 89.707 |