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 | -956.707938 |
Energy at 298.15K | -956.708391 |
Nuclear repulsion energy | 364.628747 |
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 | 514 | 489 | 25.12 | |||
2 | A1 | 286 | 272 | 13.27 | |||
3 | A1 | 129 | 122 | 20.83 | |||
4 | B1 | 174 | 165 | 0.00 | |||
5 | B2 | 245 | 232 | 0.00 | |||
6 | B2 | 120 | 114 | 0.00 | |||
7 | E | 639 | 607 | 16.89 | |||
7 | E | 639 | 607 | 16.89 | |||
8 | E | 272 | 258 | 0.28 | |||
8 | E | 272 | 258 | 0.28 | |||
9 | E | 169 | 160 | 7.34 | |||
9 | E | 169 | 160 | 7.34 |
A | B | C |
---|---|---|
0.08941 | 0.08941 | 0.05942 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.363 |
F2 | 0.000 | 0.000 | -1.440 |
F3 | 0.000 | 1.932 | 0.188 |
F4 | -1.932 | 0.000 | 0.188 |
F5 | 0.000 | -1.932 | 0.188 |
F6 | 1.932 | 0.000 | 0.188 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.8027 | 1.9401 | 1.9401 | 1.9401 | 1.9401 | F2 | 1.8027 | 2.5267 | 2.5267 | 2.5267 | 2.5267 | F3 | 1.9401 | 2.5267 | 2.7325 | 3.8644 | 2.7325 | F4 | 1.9401 | 2.5267 | 2.7325 | 2.7325 | 3.8644 | F5 | 1.9401 | 2.5267 | 3.8644 | 2.7325 | 2.7325 | F6 | 1.9401 | 2.5267 | 2.7325 | 3.8644 | 2.7325 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 84.837 | F2 | Cl1 | F4 | 84.837 | |
F2 | Cl1 | F5 | 84.837 | F2 | Cl1 | F6 | 84.837 | |
F3 | Cl1 | F4 | 89.536 | F3 | Cl1 | F5 | 169.675 | |
F3 | Cl1 | F6 | 89.536 | F4 | Cl1 | F5 | 89.536 | |
F4 | Cl1 | F6 | 169.675 | F5 | Cl1 | F6 | 89.536 |