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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -3629.673653 |
Energy at 298.15K | -3629.677479 |
HF Energy | -3628.822983 |
Nuclear repulsion energy | 530.247901 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1213 | 1123 | 180.89 | |||
2 | A' | 883 | 818 | 234.01 | |||
3 | A' | 540 | 500 | 1.30 | |||
4 | A' | 361 | 335 | 0.13 | |||
5 | A' | 327 | 303 | 0.09 | |||
6 | A' | 232 | 215 | 0.02 | |||
7 | A" | 921 | 853 | 220.33 | |||
8 | A" | 421 | 390 | 0.20 | |||
9 | A" | 217 | 201 | 0.03 |
A | B | C |
---|---|---|
0.08249 | 0.05075 | 0.04033 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.521 | 0.131 | 0.000 |
Br2 | -1.388 | 0.324 | 0.000 |
F3 | 1.057 | 1.339 | 0.000 |
Cl4 | 1.057 | -0.712 | 1.440 |
Cl5 | 1.057 | -0.712 | -1.440 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9188 | 1.3213 | 1.7528 | 1.7528 | Br2 | 1.9188 | 2.6474 | 3.0211 | 3.0211 | F3 | 1.3213 | 2.6474 | 2.5059 | 2.5059 | Cl4 | 1.7528 | 3.0211 | 2.5059 | 2.8804 | Cl5 | 1.7528 | 3.0211 | 2.5059 | 2.8804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 108.168 | Br2 | C1 | Cl4 | 110.655 | |
Br2 | C1 | Cl5 | 110.655 | F3 | C1 | Cl4 | 108.387 | |
F3 | C1 | Cl5 | 108.387 | Cl4 | C1 | Cl5 | 110.501 |