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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -6072.591056 |
Energy at 298.15K | -6072.596728 |
HF Energy | -6072.296875 |
Nuclear repulsion energy | 813.745209 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 700 | 680 | 93.90 | |||
2 | A1 | 336 | 326 | 0.06 | |||
3 | A1 | 229 | 223 | 0.27 | |||
4 | A1 | 150 | 146 | 0.05 | |||
5 | A2 | 166 | 162 | 0.00 | |||
6 | B1 | 719 | 699 | 88.84 | |||
7 | B1 | 219 | 213 | 0.61 | |||
8 | B2 | 680 | 661 | 94.34 | |||
9 | B2 | 249 | 242 | 0.01 |
A | B | C |
---|---|---|
0.04157 | 0.02855 | 0.02504 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.356 |
Cl2 | 0.000 | 1.519 | 1.484 |
Cl3 | 0.000 | -1.519 | 1.484 |
Br4 | 1.649 | 0.000 | -0.751 |
Br5 | -1.649 | 0.000 | -0.751 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.8920 | 1.8920 | 1.9860 | 1.9860 | Cl2 | 1.8920 | 3.0386 | 3.1656 | 3.1656 | Cl3 | 1.8920 | 3.0386 | 3.1656 | 3.1656 | Br4 | 1.9860 | 3.1656 | 3.1656 | 3.2974 | Br5 | 1.9860 | 3.1656 | 3.1656 | 3.2974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 106.840 | Cl2 | C1 | Br4 | 109.407 | |
Cl2 | C1 | Br5 | 109.407 | Cl3 | C1 | Br4 | 109.407 | |
Cl3 | C1 | Br5 | 109.407 | Br4 | C1 | Br5 | 112.226 |