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 | -10322.932489 |
Energy at 298.15K | -10322.943574 |
HF Energy | -10322.731169 |
Nuclear repulsion energy | 1448.912644 |
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 | 272 | 258 | 0.00 | |||
2 | E | 132 | 126 | 0.00 | |||
2 | E | 132 | 126 | 0.00 | |||
3 | T2 | 661 | 627 | 101.91 | |||
3 | T2 | 661 | 627 | 101.91 | |||
3 | T2 | 661 | 627 | 101.91 | |||
4 | T2 | 188 | 179 | 0.10 | |||
4 | T2 | 188 | 179 | 0.10 | |||
4 | T2 | 188 | 179 | 0.10 |
A | B | C |
---|---|---|
0.02105 | 0.02105 | 0.02105 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Br2 | 1.126 | 1.126 | 1.126 |
Br3 | -1.126 | -1.126 | 1.126 |
Br4 | -1.126 | 1.126 | -1.126 |
Br5 | 1.126 | -1.126 | -1.126 |
C1 | Br2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.9506 | 1.9506 | 1.9506 | 1.9506 | Br2 | 1.9506 | 3.1854 | 3.1854 | 3.1854 | Br3 | 1.9506 | 3.1854 | 3.1854 | 3.1854 | Br4 | 1.9506 | 3.1854 | 3.1854 | 3.1854 | Br5 | 1.9506 | 3.1854 | 3.1854 | 3.1854 |
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 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.085 | |||
2 | Br | 0.021 | |||
3 | Br | 0.021 | |||
4 | Br | 0.021 | |||
5 | Br | 0.021 |
x | y | z | |
---|---|---|---|
x | 11.372 | 0.000 | 0.000 |
y | 0.000 | 11.372 | 0.000 |
z | 0.000 | 0.000 | 11.372 |
<r2> | 580.399 |
---|---|
(<r2>)1/2 | 24.091 |