Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -3629.938631 |
Energy at 298.15K | -3629.942385 |
HF Energy | -3628.681869 |
Nuclear repulsion energy | 525.282476 |
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' | 1164 | 1164 | 191.08 | |||
2 | A' | 840 | 840 | 248.46 | |||
3 | A' | 521 | 521 | 1.92 | |||
4 | A' | 353 | 353 | 0.04 | |||
5 | A' | 318 | 318 | 0.12 | |||
6 | A' | 231 | 231 | 0.15 | |||
7 | A" | 890 | 890 | 241.85 | |||
8 | A" | 413 | 413 | 0.17 | |||
9 | A" | 215 | 215 | 0.03 |
A | B | C |
---|---|---|
0.08133 | 0.04970 | 0.03948 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.528 | 0.122 | 0.000 |
Br2 | -1.404 | 0.333 | 0.000 |
F3 | 1.069 | 1.341 | 0.000 |
Cl4 | 1.069 | -0.719 | 1.452 |
Cl5 | 1.069 | -0.719 | -1.452 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9434 | 1.3342 | 1.7632 | 1.7632 | Br2 | 1.9434 | 2.6704 | 3.0546 | 3.0546 | F3 | 1.3342 | 2.6704 | 2.5209 | 2.5209 | Cl4 | 1.7632 | 3.0546 | 2.5209 | 2.9049 | Cl5 | 1.7632 | 3.0546 | 2.5209 | 2.9049 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.672 | Br2 | C1 | Cl4 | 110.896 | |
Br2 | C1 | Cl5 | 110.896 | F3 | C1 | Cl4 | 108.159 | |
F3 | C1 | Cl5 | 108.159 | Cl4 | C1 | Cl5 | 110.922 |