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 | -6096.516285 |
Energy at 298.15K | -6096.521969 |
HF Energy | -6096.229123 |
Nuclear repulsion energy | 818.970580 |
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 | 692 | 664 | 92.91 | |||
2 | A1 | 348 | 334 | 0.10 | |||
3 | A1 | 232 | 223 | 0.10 | |||
4 | A1 | 151 | 145 | 0.00 | |||
5 | A2 | 169 | 162 | 0.00 | |||
6 | B1 | 673 | 646 | 87.94 | |||
7 | B1 | 222 | 213 | 0.21 | |||
8 | B2 | 703 | 674 | 95.43 | |||
9 | B2 | 255 | 244 | 0.07 |
A | B | C |
---|---|---|
0.04181 | 0.02902 | 0.02550 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.394 |
Cl2 | 0.000 | 1.520 | 1.473 |
Cl3 | 0.000 | -1.520 | 1.473 |
Br4 | 1.630 | 0.000 | -0.749 |
Br5 | -1.630 | 0.000 | -0.749 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.8637 | 1.8637 | 1.9907 | 1.9907 | Cl2 | 1.8637 | 3.0393 | 3.1468 | 3.1468 | Cl3 | 1.8637 | 3.0393 | 3.1468 | 3.1468 | Br4 | 1.9907 | 3.1468 | 3.1468 | 3.2598 | Br5 | 1.9907 | 3.1468 | 3.1468 | 3.2598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.251 | Cl2 | C1 | Br4 | 109.413 | |
Cl2 | C1 | Br5 | 109.413 | Cl3 | C1 | Br4 | 109.413 | |
Cl3 | C1 | Br5 | 109.413 | Br4 | C1 | Br5 | 109.921 |