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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -10318.076182 |
Energy at 298.15K | |
HF Energy | -10317.448966 |
Nuclear repulsion energy | 1454.144688 |
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 | 283 | 267 | 0.00 | |||
2 | E | 137 | 129 | 0.00 | |||
2 | E | 137 | 129 | 0.00 | |||
3 | T2 | 710 | 669 | 66.74 | |||
3 | T2 | 710 | 669 | 66.74 | |||
3 | T2 | 710 | 669 | 66.74 | |||
4 | T2 | 191 | 180 | 0.01 | |||
4 | T2 | 191 | 180 | 0.01 | |||
4 | T2 | 191 | 180 | 0.01 |
A | B | C |
---|---|---|
0.02120 | 0.02120 | 0.02120 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Br2 | 1.122 | 1.122 | 1.122 |
Br3 | -1.122 | -1.122 | 1.122 |
Br4 | -1.122 | 1.122 | -1.122 |
Br5 | 1.122 | -1.122 | -1.122 |
C1 | Br2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.9436 | 1.9436 | 1.9436 | 1.9436 | Br2 | 1.9436 | 3.1739 | 3.1739 | 3.1739 | Br3 | 1.9436 | 3.1739 | 3.1739 | 3.1739 | Br4 | 1.9436 | 3.1739 | 3.1739 | 3.1739 | Br5 | 1.9436 | 3.1739 | 3.1739 | 3.1739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 109.471 | Br2 | C1 | Br4 | 109.471 | |
Br2 | C1 | Br5 | 109.471 | Br3 | C1 | Br4 | 109.471 | |
Br3 | C1 | Br5 | 109.471 | Br4 | C1 | Br5 | 109.471 |