Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -901.043601 |
Energy at 298.15K | -901.044645 |
HF Energy | -900.492770 |
Nuclear repulsion energy |
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 | 859 | 826 | ||||
2 | A1 | 521 | 501 | ||||
3 | A1 | 248 | 239 | ||||
4 | B1 | 271 | 260 | ||||
5 | B2 | 985 | 947 | ||||
6 | B2 | 193 | 186 |
A | B | C |
---|---|---|
0.22184 | 0.10539 | 0.07145 |
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 | 1.650 |
F3 | 0.000 | 1.414 | -1.257 |
F4 | 0.000 | -1.414 | -1.257 |
Al1 | Cl2 | F3 | F4 | |
---|---|---|---|---|
Al1 | 2.0682 | 1.6443 | 1.6443 | Cl2 | 2.0682 | 3.2329 | 3.2329 | F3 | 1.6443 | 3.2329 | 2.8284 | F4 | 1.6443 | 3.2329 | 2.8284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Al1 | F3 | 120.679 | Cl2 | Al1 | F4 | 120.679 | |
F3 | Al1 | F4 | 118.642 |