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 | -1194.593111 |
Energy at 298.15K | -1194.593754 |
HF Energy | -1193.622828 |
Nuclear repulsion energy | 351.940509 |
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 | 1811 | 1730 | 16.95 | |||
2 | A1 | 1223 | 1168 | 318.57 | |||
3 | A1 | 581 | 555 | 0.21 | |||
4 | A1 | 343 | 327 | 3.05 | |||
5 | A1 | 177 | 169 | 1.37 | |||
6 | A2 | 564 | 539 | 0.00 | |||
7 | A2 | 150 | 144 | 0.00 | |||
8 | B1 | 355 | 339 | 0.97 | |||
9 | B2 | 1268 | 1211 | 20.46 | |||
10 | B2 | 995 | 951 | 182.04 | |||
11 | B2 | 442 | 422 | 0.40 | |||
12 | B2 | 429 | 410 | 0.81 |
A | B | C |
---|---|---|
0.10316 | 0.06226 | 0.03883 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.667 | 0.413 |
C2 | 0.000 | -0.667 | 0.413 |
F3 | 0.000 | 1.327 | 1.564 |
F4 | 0.000 | -1.327 | 1.564 |
Cl5 | 0.000 | 1.662 | -0.974 |
Cl6 | 0.000 | -1.662 | -0.974 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3342 | 1.3273 | 2.3026 | 1.7065 | 2.7106 | C2 | 1.3342 | 2.3026 | 1.3273 | 2.7106 | 1.7065 | F3 | 1.3273 | 2.3026 | 2.6533 | 2.5604 | 3.9212 | F4 | 2.3026 | 1.3273 | 2.6533 | 3.9212 | 2.5604 | Cl5 | 1.7065 | 2.7106 | 2.5604 | 3.9212 | 3.3241 | Cl6 | 2.7106 | 1.7065 | 3.9212 | 2.5604 | 3.3241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.795 | C1 | C2 | Cl6 | 125.665 | |
C2 | C1 | F3 | 119.795 | C2 | C1 | Cl5 | 125.665 | |
F3 | C1 | Cl5 | 114.540 | F4 | C2 | Cl6 | 114.540 |