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 | -6103.038916 |
Energy at 298.15K | -6103.044924 |
HF Energy | -6101.797767 |
Nuclear repulsion energy | 855.137469 |
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 | 798 | 798 | 93.49 | |||
2 | A1 | 401 | 401 | 0.02 | |||
3 | A1 | 255 | 255 | 0.01 | |||
4 | A1 | 162 | 162 | 0.02 | |||
5 | A2 | 183 | 183 | 0.00 | |||
6 | B1 | 756 | 756 | 86.98 | |||
7 | B1 | 242 | 242 | 0.00 | |||
8 | B2 | 824 | 824 | 93.77 | |||
9 | B2 | 274 | 274 | 0.10 |
A | B | C |
---|---|---|
0.04609 | 0.03160 | 0.02759 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.392 |
Cl2 | 0.000 | 1.435 | 1.409 |
Cl3 | 0.000 | -1.435 | 1.409 |
Br4 | 1.571 | 0.000 | -0.718 |
Br5 | -1.571 | 0.000 | -0.718 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7588 | 1.7588 | 1.9237 | 1.9237 | Cl2 | 1.7588 | 2.8705 | 3.0086 | 3.0086 | Cl3 | 1.7588 | 2.8705 | 3.0086 | 3.0086 | Br4 | 1.9237 | 3.0086 | 3.0086 | 3.1416 | Br5 | 1.9237 | 3.0086 | 3.0086 | 3.1416 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.380 | Cl2 | C1 | Br4 | 109.491 | |
Cl2 | C1 | Br5 | 109.491 | Cl3 | C1 | Br4 | 109.491 | |
Cl3 | C1 | Br5 | 109.491 | Br4 | C1 | Br5 | 109.485 |