Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3726 |
3290 |
197.78 |
|
|
|
2 |
Σ |
2417 |
2134 |
4.35 |
|
|
|
3 |
Σ |
645 |
570 |
3.22 |
|
|
|
4 |
Π |
741 |
654 |
17.71 |
|
|
|
4 |
Π |
741 |
654 |
17.71 |
|
|
|
5 |
Π |
349 |
308 |
0.67 |
|
|
|
5 |
Π |
349 |
308 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4483.6 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3959.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.127 |
|
|
|
2 |
C |
-0.147 |
|
|
|
3 |
Br |
0.150 |
|
|
|
4 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.174 |
0.174 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.292 |
0.000 |
0.000 |
y |
0.000 |
-27.292 |
0.000 |
z |
0.000 |
0.000 |
-22.623 |
|
Traceless |
| x | y | z |
x |
-2.334 |
0.000 |
0.000 |
y |
0.000 |
-2.334 |
0.000 |
z |
0.000 |
0.000 |
4.669 |
|
Polar |
3z2-r2 | 9.337 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.424 |
0.000 |
0.000 |
y |
0.000 |
0.424 |
0.000 |
z |
0.000 |
0.000 |
5.115 |
<r2> (average value of r
2) Å
2
<r2> |
83.578 |
(<r2>)1/2 |
9.142 |