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 | -901.047077 |
Energy at 298.15K | -901.048110 |
HF Energy | -900.492574 |
Nuclear repulsion energy | 196.868336 |
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 | 852 | 813 | ||||
2 | A1 | 519 | 496 | ||||
3 | A1 | 246 | 235 | ||||
4 | B1 | 269 | 257 | ||||
5 | B2 | 977 | 933 | ||||
6 | B2 | 192 | 184 |
A | B | C |
---|---|---|
0.22084 | 0.10531 | 0.07131 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | -0.418 |
Cl2 | 0.000 | 0.000 | 1.651 |
F3 | 0.000 | 1.417 | -1.257 |
F4 | 0.000 | -1.417 | -1.257 |
Al1 | Cl2 | F3 | F4 | |
---|---|---|---|---|
Al1 | 2.0687 | 1.6474 | 1.6474 | Cl2 | 2.0687 | 3.2353 | 3.2353 | F3 | 1.6474 | 3.2353 | 2.8347 | F4 | 1.6474 | 3.2353 | 2.8347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Al1 | F3 | 120.642 | Cl2 | Al1 | F4 | 120.642 | |
F3 | Al1 | F4 | 118.716 |
Electronic state