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 |
A' |
1751 |
1546 |
28.57 |
|
|
|
2 |
A' |
1302 |
1150 |
122.43 |
|
|
|
3 |
A' |
877 |
775 |
52.57 |
|
|
|
4 |
A' |
820 |
724 |
25.95 |
|
|
|
5 |
A' |
564 |
498 |
4.08 |
|
|
|
6 |
A' |
374 |
331 |
0.24 |
|
|
|
7 |
A' |
208 |
183 |
0.20 |
|
|
|
8 |
A" |
545 |
481 |
3.39 |
|
|
|
9 |
A" |
116 |
103 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3278.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 2894.9 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 |
Br |
0.101 |
|
|
|
2 |
O |
-0.085 |
|
|
|
3 |
N |
0.158 |
|
|
|
4 |
O |
-0.084 |
|
|
|
5 |
O |
-0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.700 |
-0.179 |
0.000 |
0.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.516 |
0.007 |
0.000 |
y |
0.007 |
-36.727 |
0.000 |
z |
0.000 |
0.000 |
-34.161 |
|
Traceless |
| x | y | z |
x |
-1.072 |
0.007 |
0.000 |
y |
0.007 |
-1.389 |
0.000 |
z |
0.000 |
0.000 |
2.461 |
|
Polar |
3z2-r2 | 4.922 |
x2-y2 | 0.211 |
xy | 0.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.138 |
1.650 |
0.000 |
y |
1.650 |
3.442 |
0.000 |
z |
0.000 |
0.000 |
0.452 |
<r2> (average value of r
2) Å
2
<r2> |
187.691 |
(<r2>)1/2 |
13.700 |