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 | -957.536840 |
Energy at 298.15K | -957.539426 |
HF Energy | -956.249065 |
Nuclear repulsion energy | 407.914602 |
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 | 649 | 617 | 84.79 | |||
2 | A1 | 487 | 463 | 0.24 | |||
3 | A1 | 440 | 418 | 43.59 | |||
4 | B1 | 344 | 327 | 0.00 | |||
5 | B2 | 456 | 434 | 0.00 | |||
6 | B2 | 253 | 241 | 0.00 | |||
7 | E | 753 | 715 | 358.90 | |||
7 | E | 753 | 715 | 358.90 | |||
8 | E | 449 | 426 | 0.03 | |||
8 | E | 449 | 426 | 0.03 | |||
9 | E | 278 | 264 | 0.07 | |||
9 | E | 278 | 264 | 0.07 |
A | B | C |
---|---|---|
0.11113 | 0.11113 | 0.07564 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.298 |
F2 | 0.000 | 0.000 | -1.336 |
F3 | 0.000 | 1.674 | 0.193 |
F4 | -1.674 | 0.000 | 0.193 |
F5 | 0.000 | -1.674 | 0.193 |
F6 | 1.674 | 0.000 | 0.193 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6346 | 1.6772 | 1.6772 | 1.6772 | 1.6772 | F2 | 1.6346 | 2.2674 | 2.2674 | 2.2674 | 2.2674 | F3 | 1.6772 | 2.2674 | 2.3673 | 3.3478 | 2.3673 | F4 | 1.6772 | 2.2674 | 2.3673 | 2.3673 | 3.3478 | F5 | 1.6772 | 2.2674 | 3.3478 | 2.3673 | 2.3673 | F6 | 1.6772 | 2.2674 | 2.3673 | 3.3478 | 2.3673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 86.405 | F2 | Cl1 | F4 | 86.405 | |
F2 | Cl1 | F5 | 86.405 | F2 | Cl1 | F6 | 86.405 | |
F3 | Cl1 | F4 | 89.775 | F3 | Cl1 | F5 | 172.809 | |
F3 | Cl1 | F6 | 89.775 | F4 | Cl1 | F5 | 89.775 | |
F4 | Cl1 | F6 | 172.809 | F5 | Cl1 | F6 | 89.775 |