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 | -952.237265 |
Energy at 298.15K | -952.240214 |
Nuclear repulsion energy | 415.337162 |
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 | 735 | 707 | 84.20 | |||
2 | A1 | 561 | 539 | 0.18 | |||
3 | A1 | 502 | 482 | 37.90 | |||
4 | B1 | 353 | 339 | 0.00 | |||
5 | B2 | 549 | 528 | 0.00 | |||
6 | B2 | 277 | 266 | 0.00 | |||
7 | E | 836 | 804 | 324.43 | |||
7 | E | 836 | 804 | 324.43 | |||
8 | E | 474 | 455 | 2.81 | |||
8 | E | 474 | 455 | 2.81 | |||
9 | E | 285 | 274 | 0.38 | |||
9 | E | 285 | 274 | 0.38 |
A | B | C |
---|---|---|
0.11526 | 0.11526 | 0.07890 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.332 |
F2 | 0.000 | 0.000 | -1.323 |
F3 | 0.000 | 1.677 | 0.174 |
F4 | -1.677 | 0.000 | 0.174 |
F5 | 0.000 | -1.677 | 0.174 |
F6 | 1.677 | 0.000 | 0.174 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6553 | 1.6842 | 1.6842 | 1.6842 | 1.6842 | F2 | 1.6553 | 2.2480 | 2.2480 | 2.2480 | 2.2480 | F3 | 1.6842 | 2.2480 | 2.3713 | 3.3536 | 2.3713 | F4 | 1.6842 | 2.2480 | 2.3713 | 2.3713 | 3.3536 | F5 | 1.6842 | 2.2480 | 3.3536 | 2.3713 | 2.3713 | F6 | 1.6842 | 2.2480 | 2.3713 | 3.3536 | 2.3713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 84.620 | F2 | Cl1 | F4 | 84.620 | |
F2 | Cl1 | F5 | 84.620 | F2 | Cl1 | F6 | 84.620 | |
F3 | Cl1 | F4 | 89.496 | F3 | Cl1 | F5 | 169.240 | |
F3 | Cl1 | F6 | 89.496 | F4 | Cl1 | F5 | 89.496 | |
F4 | Cl1 | F6 | 169.240 | F5 | Cl1 | F6 | 89.496 |