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 | -1194.677472 |
Energy at 298.15K | -1194.677997 |
HF Energy | -1193.665047 |
Nuclear repulsion energy | 351.134714 |
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 | 1785 | 1718 | ||||
2 | A1 | 1041 | 1002 | ||||
3 | A1 | 627 | 604 | ||||
4 | A1 | 435 | 419 | ||||
5 | A1 | 262 | 252 | ||||
6 | A2 | 152 | 146 | ||||
7 | B1 | 538 | 518 | ||||
8 | B1 | 310 | 298 | ||||
9 | B2 | 1345 | 1294 | ||||
10 | B2 | 995 | 958 | ||||
11 | B2 | 458 | 441 | ||||
12 | B2 | 187 | 180 |
A | B | C |
---|---|---|
0.08434 | 0.07263 | 0.03902 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.098 |
C2 | 0.000 | 0.000 | -0.236 |
F3 | 0.000 | 1.090 | 1.838 |
F4 | 0.000 | -1.090 | 1.838 |
Cl5 | 0.000 | 1.487 | -1.125 |
Cl6 | 0.000 | -1.487 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3339 | 1.3177 | 1.3177 | 2.6751 | 2.6751 | C2 | 1.3339 | 2.3431 | 2.3431 | 1.7331 | 1.7331 | F3 | 1.3177 | 2.3431 | 2.1801 | 2.9902 | 3.9277 | F4 | 1.3177 | 2.3431 | 2.1801 | 3.9277 | 2.9902 | Cl5 | 2.6751 | 1.7331 | 2.9902 | 3.9277 | 2.9748 | Cl6 | 2.6751 | 1.7331 | 3.9277 | 2.9902 | 2.9748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.882 | C1 | C2 | Cl6 | 120.882 | |
C2 | C1 | F3 | 124.179 | C2 | C1 | F4 | 124.179 | |
F3 | C1 | F4 | 111.641 | Cl5 | C2 | Cl6 | 118.236 |