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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -3989.400075 |
Energy at 298.15K | -3989.403372 |
HF Energy | -3988.716388 |
Nuclear repulsion energy | 615.195298 |
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 | 714 | 154.60 | |||
2 | A1 | 432 | 411 | 0.37 | |||
3 | A1 | 255 | 243 | 0.10 | |||
4 | E | 805 | 767 | 150.53 | |||
4 | E | 805 | 767 | 150.53 | |||
5 | E | 304 | 290 | 0.02 | |||
5 | E | 304 | 290 | 0.02 | |||
6 | E | 198 | 188 | 0.00 | |||
6 | E | 198 | 188 | 0.00 |
A | B | C |
---|---|---|
0.05697 | 0.03808 | 0.03808 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.417 |
Br2 | 0.000 | 0.000 | 1.539 |
Cl3 | 0.000 | 1.679 | -1.007 |
Cl4 | 1.454 | -0.840 | -1.007 |
Cl5 | -1.454 | -0.840 | -1.007 |
C1 | Br2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9557 | 1.7802 | 1.7802 | 1.7802 | Br2 | 1.9557 | 3.0501 | 3.0501 | 3.0501 | Cl3 | 1.7802 | 3.0501 | 2.9089 | 2.9089 | Cl4 | 1.7802 | 3.0501 | 2.9089 | 2.9089 | Cl5 | 1.7802 | 3.0501 | 2.9089 | 2.9089 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 109.367 | Br2 | C1 | Cl4 | 109.367 | |
Br2 | C1 | Cl5 | 109.367 | Cl3 | C1 | Cl4 | 109.575 | |
Cl3 | C1 | Cl5 | 109.575 | Cl4 | C1 | Cl5 | 109.575 |