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 | -6102.743951 |
Energy at 298.15K | -6102.749871 |
HF Energy | -6101.662450 |
Nuclear repulsion energy | 846.017390 |
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 | 765 | 729 | 130.34 | |||
2 | A1 | 390 | 371 | 0.23 | |||
3 | A1 | 249 | 237 | 0.08 | |||
4 | A1 | 157 | 149 | 0.01 | |||
5 | A2 | 178 | 169 | 0.00 | |||
6 | B1 | 713 | 679 | 128.32 | |||
7 | B1 | 237 | 225 | 0.06 | |||
8 | B2 | 800 | 762 | 125.33 | |||
9 | B2 | 272 | 259 | 0.04 |
A | B | C |
---|---|---|
0.04510 | 0.03094 | 0.02701 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.405 |
Cl2 | 0.000 | 1.451 | 1.424 |
Cl3 | 0.000 | -1.451 | 1.424 |
Br4 | 1.587 | 0.000 | -0.726 |
Br5 | -1.587 | 0.000 | -0.726 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7728 | 1.7728 | 1.9490 | 1.9490 | Cl2 | 1.7728 | 2.9011 | 3.0409 | 3.0409 | Cl3 | 1.7728 | 2.9011 | 3.0409 | 3.0409 | Br4 | 1.9490 | 3.0409 | 3.0409 | 3.1745 | Br5 | 1.9490 | 3.0409 | 3.0409 | 3.1745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.814 | Cl2 | C1 | Br4 | 109.489 | |
Cl2 | C1 | Br5 | 109.489 | Cl3 | C1 | Br4 | 109.489 | |
Cl3 | C1 | Br5 | 109.489 | Br4 | C1 | Br5 | 109.055 |