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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -6103.159491 |
Energy at 298.15K | -6103.165455 |
HF Energy | -6101.574788 |
Nuclear repulsion energy | 847.814689 |
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 | 771 | 730 | 135.94 | |||
2 | A1 | 396 | 375 | 0.16 | |||
3 | A1 | 256 | 242 | 0.22 | |||
4 | A1 | 162 | 153 | 0.01 | |||
5 | A2 | 186 | 176 | 0.00 | |||
6 | B1 | 714 | 676 | 125.05 | |||
7 | B1 | 242 | 229 | 0.21 | |||
8 | B2 | 811 | 768 | 139.13 | |||
9 | B2 | 278 | 263 | 0.07 |
A | B | C |
---|---|---|
0.04539 | 0.03105 | 0.02709 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.405 |
Cl2 | 0.000 | 1.445 | 1.420 |
Cl3 | 0.000 | -1.445 | 1.420 |
Br4 | 1.586 | 0.000 | -0.724 |
Br5 | -1.586 | 0.000 | -0.724 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7655 | 1.7655 | 1.9471 | 1.9471 | Cl2 | 1.7655 | 2.8902 | 3.0331 | 3.0331 | Cl3 | 1.7655 | 2.8902 | 3.0331 | 3.0331 | Br4 | 1.9471 | 3.0331 | 3.0331 | 3.1717 | Br5 | 1.9471 | 3.0331 | 3.0331 | 3.1717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.869 | Cl2 | C1 | Br4 | 109.471 | |
Cl2 | C1 | Br5 | 109.471 | Cl3 | C1 | Br4 | 109.471 | |
Cl3 | C1 | Br5 | 109.471 | Br4 | C1 | Br5 | 109.071 |