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 | -6102.291000 |
Energy at 298.15K | -6102.296948 |
HF Energy | -6101.574577 |
Nuclear repulsion energy | 844.135335 |
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 | 774 | 741 | 124.83 | |||
2 | A1 | 392 | 376 | 0.10 | |||
3 | A1 | 253 | 242 | 0.11 | |||
4 | A1 | 160 | 154 | 0.01 | |||
5 | A2 | 184 | 176 | 0.00 | |||
6 | B1 | 717 | 687 | 113.19 | |||
7 | B1 | 239 | 229 | 0.08 | |||
8 | B2 | 813 | 778 | 128.49 | |||
9 | B2 | 275 | 264 | 0.05 |
A | B | C |
---|---|---|
0.04507 | 0.03076 | 0.02683 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.405 |
Cl2 | 0.000 | 1.450 | 1.425 |
Cl3 | 0.000 | -1.450 | 1.425 |
Br4 | 1.594 | 0.000 | -0.727 |
Br5 | -1.594 | 0.000 | -0.727 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7726 | 1.7726 | 1.9554 | 1.9554 | Cl2 | 1.7726 | 2.8993 | 3.0457 | 3.0457 | Cl3 | 1.7726 | 2.8993 | 3.0457 | 3.0457 | Br4 | 1.9554 | 3.0457 | 3.0457 | 3.1885 | Br5 | 1.9554 | 3.0457 | 3.0457 | 3.1885 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.728 | Cl2 | C1 | Br4 | 109.467 | |
Cl2 | C1 | Br5 | 109.467 | Cl3 | C1 | Br4 | 109.467 | |
Cl3 | C1 | Br5 | 109.467 | Br4 | C1 | Br5 | 109.231 |