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 | -1429.565680 |
Energy at 298.15K | -1429.568667 |
HF Energy | -1429.270809 |
Nuclear repulsion energy | 307.479355 |
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 | 700 | 675 | 141.04 | |||
2 | A1 | 372 | 359 | 0.16 | |||
3 | A1 | 237 | 229 | 0.14 | |||
4 | E | 703 | 679 | 113.09 | |||
4 | E | 703 | 679 | 113.09 | |||
5 | E | 277 | 268 | 0.02 | |||
5 | E | 277 | 268 | 0.02 | |||
6 | E | 185 | 179 | 0.04 | |||
6 | E | 185 | 179 | 0.04 |
A | B | C |
---|---|---|
0.05187 | 0.03515 | 0.03515 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.401 |
Br2 | 0.000 | 0.000 | 1.595 |
Cl3 | 0.000 | 1.760 | -1.047 |
Cl4 | 1.524 | -0.880 | -1.047 |
Cl5 | -1.524 | -0.880 | -1.047 |
C1 | Br2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9956 | 1.8752 | 1.8752 | 1.8752 | Br2 | 1.9956 | 3.1749 | 3.1749 | 3.1749 | Cl3 | 1.8752 | 3.1749 | 3.0487 | 3.0487 | Cl4 | 1.8752 | 3.1749 | 3.0487 | 3.0487 | Cl5 | 1.8752 | 3.1749 | 3.0487 | 3.0487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 110.173 | Br2 | C1 | Cl4 | 110.173 | |
Br2 | C1 | Cl5 | 110.173 | Cl3 | C1 | Cl4 | 108.760 | |
Cl3 | C1 | Cl5 | 108.760 | Cl4 | C1 | Cl5 | 108.760 |