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 | -5742.941239 |
Energy at 298.15K | |
HF Energy | -5741.764909 |
Nuclear repulsion energy | 732.952819 |
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' | 1058 | 1030 | ||||
2 | A' | 807 | 786 | ||||
3 | A' | 461 | 449 | ||||
4 | A' | 342 | 333 | ||||
5 | A' | 270 | 262 | ||||
6 | A' | 162 | 158 | ||||
7 | A" | 765 | 745 | ||||
8 | A" | 309 | 301 | ||||
9 | A" | 196 | 191 |
A | B | C |
---|---|---|
0.06338 | 0.03629 | 0.02802 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.132 | 0.505 | 0.000 |
F2 | -1.260 | 1.249 | 0.000 |
Cl3 | 1.257 | 1.602 | 0.000 |
Br4 | -0.132 | -0.593 | 1.592 |
Br5 | -0.132 | -0.593 | -1.592 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3511 | 1.7695 | 1.9342 | 1.9342 | F2 | 1.3511 | 2.5413 | 2.6833 | 2.6833 | Cl3 | 1.7695 | 2.5413 | 3.0465 | 3.0465 | Br4 | 1.9342 | 2.6833 | 3.0465 | 3.1842 | Br5 | 1.9342 | 2.6833 | 3.0465 | 3.1842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.303 | F2 | C1 | Br4 | 108.213 | |
F2 | C1 | Br5 | 108.213 | Cl3 | C1 | Br4 | 110.606 | |
Cl3 | C1 | Br5 | 110.606 | Br4 | C1 | Br5 | 110.801 |