Vibrational Frequencies calculated at B97D3/cc-pVQZ
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 |
1010 |
1010 |
512.25 |
2.34 |
0.44 |
0.61 |
2 |
A1 |
730 |
730 |
46.33 |
8.04 |
0.01 |
0.01 |
3 |
A1 |
319 |
319 |
2.38 |
7.61 |
0.22 |
0.36 |
4 |
E |
1138 |
1138 |
265.56 |
0.89 |
0.75 |
0.86 |
4 |
E |
1138 |
1138 |
265.50 |
0.90 |
0.75 |
0.86 |
5 |
E |
529 |
529 |
0.44 |
0.91 |
0.75 |
0.86 |
5 |
E |
529 |
529 |
0.44 |
0.91 |
0.75 |
0.86 |
6 |
E |
291 |
291 |
0.00 |
0.93 |
0.75 |
0.86 |
6 |
E |
291 |
291 |
0.00 |
0.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2988.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2988.0 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.514 |
|
|
|
2 |
Br |
-0.047 |
|
|
|
3 |
F |
-0.156 |
|
|
|
4 |
F |
-0.156 |
|
|
|
5 |
F |
-0.156 |
|
|
|
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 |
0.234 |
0.234 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.971 |
0.000 |
0.000 |
y |
0.000 |
-38.971 |
0.000 |
z |
0.000 |
0.000 |
-36.957 |
|
Traceless |
| x | y | z |
x |
-1.007 |
0.000 |
0.000 |
y |
0.000 |
-1.007 |
0.000 |
z |
0.000 |
0.000 |
2.014 |
|
Polar |
3z2-r2 | 4.027 |
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 |
4.787 |
0.000 |
0.000 |
y |
0.000 |
4.788 |
0.000 |
z |
0.000 |
0.000 |
6.933 |
<r2> (average value of r
2) Å
2
<r2> |
160.435 |
(<r2>)1/2 |
12.666 |