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 | -3629.487378 |
Energy at 298.15K | -3629.491037 |
HF Energy | -3628.681116 |
Nuclear repulsion energy | 522.541862 |
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' | 1118 | 1076 | ||||
2 | A' | 808 | 778 | ||||
3 | A' | 505 | 486 | ||||
4 | A' | 344 | 331 | ||||
5 | A' | 309 | 297 | ||||
6 | A' | 225 | 217 | ||||
7 | A" | 858 | 826 | ||||
8 | A" | 402 | 387 | ||||
9 | A" | 210 | 202 |
A | B | C |
---|---|---|
0.08046 | 0.04918 | 0.03910 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.532 | 0.123 | 0.000 |
Br2 | -1.411 | 0.332 | 0.000 |
F3 | 1.074 | 1.352 | 0.000 |
Cl4 | 1.074 | -0.722 | 1.459 |
Cl5 | 1.074 | -0.722 | -1.459 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9548 | 1.3433 | 1.7712 | 1.7712 | Br2 | 1.9548 | 2.6869 | 3.0690 | 3.0690 | F3 | 1.3433 | 2.6869 | 2.5360 | 2.5360 | Cl4 | 1.7712 | 3.0690 | 2.5360 | 2.9186 | Cl5 | 1.7712 | 3.0690 | 2.5360 | 2.9186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.661 | Br2 | C1 | Cl4 | 110.810 | |
Br2 | C1 | Cl5 | 110.810 | F3 | C1 | Cl4 | 108.238 | |
F3 | C1 | Cl5 | 108.238 | Cl4 | C1 | Cl5 | 110.953 |