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 | -6101.040064 |
Energy at 298.15K | -6101.045969 |
HF Energy | -6100.698025 |
Nuclear repulsion energy | 853.665906 |
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 | 750 | 750 | 121.21 | |||
2 | A1 | 389 | 389 | 0.00 | |||
3 | A1 | 250 | 250 | 0.02 | |||
4 | A1 | 161 | 161 | 0.03 | |||
5 | A2 | 178 | 178 | 0.00 | |||
6 | B1 | 726 | 726 | 112.59 | |||
7 | B1 | 238 | 238 | 0.00 | |||
8 | B2 | 758 | 758 | 123.42 | |||
9 | B2 | 271 | 271 | 0.17 |
A | B | C |
---|---|---|
0.04558 | 0.03156 | 0.02761 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.385 |
Cl2 | 0.000 | 1.448 | 1.414 |
Cl3 | 0.000 | -1.448 | 1.414 |
Br4 | 1.567 | 0.000 | -0.720 |
Br5 | -1.567 | 0.000 | -0.720 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7772 | 1.7772 | 1.9170 | 1.9170 | Cl2 | 1.7772 | 2.8969 | 3.0180 | 3.0180 | Cl3 | 1.7772 | 2.8969 | 3.0180 | 3.0180 | Br4 | 1.9170 | 3.0180 | 3.0180 | 3.1333 | Br5 | 1.9170 | 3.0180 | 3.0180 | 3.1333 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.184 | Cl2 | C1 | Br4 | 109.507 | |
Cl2 | C1 | Br5 | 109.507 | Cl3 | C1 | Br4 | 109.507 | |
Cl3 | C1 | Br5 | 109.507 | Br4 | C1 | Br5 | 109.616 |