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 | -5736.546037 |
Energy at 298.15K | |
HF Energy | -5736.180435 |
Nuclear repulsion energy | 708.537702 |
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' | 1042 | 1004 | 130.07 | |||
2 | A' | 732 | 705 | 189.60 | |||
3 | A' | 409 | 394 | 2.02 | |||
4 | A' | 317 | 306 | 0.69 | |||
5 | A' | 252 | 243 | 0.01 | |||
6 | A' | 155 | 149 | 0.00 | |||
7 | A" | 714 | 688 | 185.47 | |||
8 | A" | 288 | 278 | 0.78 | |||
9 | A" | 186 | 179 | 0.01 |
A | B | C |
---|---|---|
0.05868 | 0.03411 | 0.02618 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.135 | 0.502 | 0.000 |
F2 | -1.314 | 1.273 | 0.000 |
Cl3 | 1.299 | 1.683 | 0.000 |
Br4 | -0.135 | -0.616 | 1.642 |
Br5 | -0.135 | -0.616 | -1.642 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.4093 | 1.8574 | 1.9862 | 1.9862 | F2 | 1.4093 | 2.6454 | 2.7668 | 2.7668 | Cl3 | 1.8574 | 2.6454 | 3.1678 | 3.1678 | Br4 | 1.9862 | 2.7668 | 3.1678 | 3.2836 | Br5 | 1.9862 | 2.7668 | 3.1678 | 3.2836 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 107.357 | F2 | C1 | Br4 | 107.935 | |
F2 | C1 | Br5 | 107.935 | Cl3 | C1 | Br4 | 110.964 | |
Cl3 | C1 | Br5 | 110.964 | Br4 | C1 | Br5 | 111.499 |