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 | -3269.850506 |
Energy at 298.15K | -3269.844527 |
HF Energy | -3266.089188 |
Nuclear repulsion energy | 445.312654 |
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' | 1261 | 1188 | 344.46 | |||
2 | A' | 980 | 923 | 458.95 | |||
3 | A' | 702 | 661 | 16.22 | |||
4 | A' | 483 | 455 | 0.56 | |||
5 | A' | 363 | 342 | 0.06 | |||
6 | A' | 239 | 225 | 0.01 | |||
7 | A" | 1356 | 1278 | 222.72 | |||
8 | A" | 442 | 417 | 0.92 | |||
9 | A" | 325 | 306 | 0.01 |
A | B | C |
---|---|---|
0.12767 | 0.05616 | 0.04919 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.026 | 0.677 | 0.000 |
Br2 | 0.547 | -1.192 | 0.000 |
Cl3 | -1.714 | 0.872 | 0.000 |
F4 | 0.547 | 1.269 | 1.085 |
F5 | 0.547 | 1.269 | -1.085 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9399 | 1.7512 | 1.3413 | 1.3413 | Br2 | 1.9399 | 3.0618 | 2.6896 | 2.6896 | Cl3 | 1.7512 | 3.0618 | 2.5389 | 2.5389 | F4 | 1.3413 | 2.6896 | 2.5389 | 2.1698 | F5 | 1.3413 | 2.6896 | 2.5389 | 2.1698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.109 | Br2 | C1 | F4 | 108.979 | |
Br2 | C1 | F5 | 108.979 | Cl3 | C1 | F4 | 109.357 | |
Cl3 | C1 | F5 | 109.357 | F4 | C1 | F5 | 107.968 |