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 | -8219.616755 |
Energy at 298.15K | -8219.625225 |
HF Energy | -8219.218589 |
Nuclear repulsion energy | 1124.531575 |
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 | 739 | 706 | 115.93 | |||
2 | A1 | 331 | 317 | 0.02 | |||
3 | A1 | 212 | 202 | 0.19 | |||
4 | E | 674 | 644 | 112.31 | |||
4 | E | 674 | 644 | 112.25 | |||
5 | E | 217 | 208 | 0.14 | |||
5 | E | 217 | 208 | 0.14 | |||
6 | E | 142 | 136 | 0.01 | |||
6 | E | 142 | 135 | 0.01 |
A | B | C |
---|---|---|
0.02914 | 0.02914 | 0.02114 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.299 |
Cl2 | 0.000 | 0.000 | 2.068 |
Br3 | 0.000 | 1.835 | -0.352 |
Br4 | 1.589 | -0.918 | -0.352 |
Br5 | -1.589 | -0.918 | -0.352 |
C1 | Cl2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7698 | 1.9470 | 1.9470 | 1.9470 | Cl2 | 1.7698 | 3.0374 | 3.0374 | 3.0374 | Br3 | 1.9470 | 3.0374 | 3.1785 | 3.1785 | Br4 | 1.9470 | 3.0374 | 3.1785 | 3.1785 | Br5 | 1.9470 | 3.0374 | 3.1785 | 3.1785 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Br3 | 109.521 | Cl2 | C1 | Br4 | 109.521 | |
Cl2 | C1 | Br5 | 109.521 | Br3 | C1 | Br4 | 109.422 | |
Br3 | C1 | Br5 | 109.422 | Br4 | C1 | Br5 | 109.422 |