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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1261.052619 |
Energy at 298.15K | -1261.053422 |
HF Energy | -1260.534896 |
Nuclear repulsion energy | 243.037420 |
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 | 913 | 872 | ||||
2 | A1 | 447 | 427 | ||||
3 | A1 | 158 | 150 | ||||
4 | B1 | 237 | 226 | ||||
5 | B2 | 651 | 622 | ||||
6 | B2 | 210 | 200 |
A | B | C |
---|---|---|
0.15280 | 0.07391 | 0.04982 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.352 |
F2 | 0.000 | 0.000 | 2.002 |
Cl3 | 0.000 | 1.806 | -0.664 |
Cl4 | 0.000 | -1.806 | -0.664 |
Al1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
Al1 | 1.6494 | 2.0723 | 2.0723 | F2 | 1.6494 | 3.2200 | 3.2200 | Cl3 | 2.0723 | 3.2200 | 3.6117 | Cl4 | 2.0723 | 3.2200 | 3.6117 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Al1 | Cl3 | 119.377 | F2 | Al1 | Cl4 | 119.377 | |
Cl3 | Al1 | Cl4 | 121.247 |
Electronic state