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 | -1194.485954 |
Energy at 298.15K | -1194.486419 |
HF Energy | -1193.514909 |
Nuclear repulsion energy | 349.685502 |
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 | 1762 | 1762 | ||||
2 | A1 | 1177 | 1177 | ||||
3 | A1 | 569 | 569 | ||||
4 | A1 | 331 | 331 | ||||
5 | A1 | 168 | 168 | ||||
6 | A2 | 492 | 492 | ||||
7 | A2 | 141 | 141 | ||||
8 | B1 | 329 | 329 | ||||
9 | B2 | 1213 | 1213 | ||||
10 | B2 | 969 | 969 | ||||
11 | B2 | 433 | 433 | ||||
12 | B2 | 416 | 416 |
A | B | C |
---|---|---|
0.10226 | 0.06127 | 0.03831 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.671 | 0.401 |
C2 | 0.000 | -0.671 | 0.401 |
F3 | 0.000 | 1.332 | 1.576 |
F4 | 0.000 | -1.332 | 1.576 |
Cl5 | 0.000 | 1.678 | -0.976 |
Cl6 | 0.000 | -1.678 | -0.976 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3417 | 1.3480 | 2.3217 | 1.7063 | 2.7230 | C2 | 1.3417 | 2.3217 | 1.3480 | 2.7230 | 1.7063 | F3 | 1.3480 | 2.3217 | 2.6634 | 2.5754 | 3.9462 | F4 | 2.3217 | 1.3480 | 2.6634 | 3.9462 | 2.5754 | Cl5 | 1.7063 | 2.7230 | 2.5754 | 3.9462 | 3.3564 | Cl6 | 2.7230 | 1.7063 | 3.9462 | 2.5754 | 3.3564 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.359 | C1 | C2 | Cl6 | 126.185 | |
C2 | C1 | F3 | 119.359 | C2 | C1 | Cl5 | 126.185 | |
F3 | C1 | Cl5 | 114.456 | F4 | C2 | Cl6 | 114.456 |