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 | -3986.835650 |
Energy at 298.15K | -3986.839009 |
HF Energy | -3986.152426 |
Nuclear repulsion energy | 617.223089 |
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 | 764 | 717 | 125.69 | |||
2 | A1 | 441 | 414 | 0.63 | |||
3 | A1 | 258 | 242 | 0.02 | |||
4 | E | 846 | 793 | 124.43 | |||
4 | E | 846 | 793 | 124.43 | |||
5 | E | 312 | 292 | 0.03 | |||
5 | E | 312 | 292 | 0.03 | |||
6 | E | 203 | 191 | 0.00 | |||
6 | E | 203 | 191 | 0.00 |
A | B | C |
---|---|---|
0.05741 | 0.03832 | 0.03832 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.428 |
Br2 | 0.000 | 0.000 | 1.535 |
Cl3 | 0.000 | 1.673 | -1.003 |
Cl4 | 1.449 | -0.837 | -1.003 |
Cl5 | -1.449 | -0.837 | -1.003 |
C1 | Br2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9630 | 1.7690 | 1.7690 | 1.7690 | Br2 | 1.9630 | 3.0397 | 3.0397 | 3.0397 | Cl3 | 1.7690 | 3.0397 | 2.8978 | 2.8978 | Cl4 | 1.7690 | 3.0397 | 2.8978 | 2.8978 | Cl5 | 1.7690 | 3.0397 | 2.8978 | 2.8978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 108.964 | Br2 | C1 | Cl4 | 108.964 | |
Br2 | C1 | Cl5 | 108.964 | Cl3 | C1 | Cl4 | 109.974 | |
Cl3 | C1 | Cl5 | 109.974 | Cl4 | C1 | Cl5 | 109.974 |