Vibrational Frequencies calculated at B1B95/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 |
A1 |
611 |
539 |
9.91 |
|
|
|
2 |
A1 |
471 |
416 |
11.62 |
|
|
|
3 |
A1 |
194 |
171 |
2.78 |
|
|
|
4 |
E |
696 |
615 |
4.73 |
|
|
|
4 |
E |
696 |
614 |
4.73 |
|
|
|
5 |
E |
202 |
178 |
3.79 |
|
|
|
5 |
E |
201 |
177 |
3.76 |
|
|
|
6 |
E |
150 |
132 |
0.02 |
|
|
|
6 |
E |
150 |
132 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1684.3 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 1487.2 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.072 |
|
|
|
2 |
Cl |
0.470 |
|
|
|
3 |
O |
-0.133 |
|
|
|
4 |
O |
-0.133 |
|
|
|
5 |
O |
-0.133 |
|
|
|
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 |
-0.018 |
0.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.477 |
0.000 |
0.000 |
y |
0.000 |
-30.477 |
0.000 |
z |
0.000 |
0.000 |
-29.302 |
|
Traceless |
| x | y | z |
x |
-0.588 |
0.000 |
0.000 |
y |
0.000 |
-0.588 |
0.000 |
z |
0.000 |
0.000 |
1.175 |
|
Polar |
3z2-r2 | 2.350 |
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 |
3.900 |
0.000 |
0.000 |
y |
0.000 |
3.900 |
0.000 |
z |
0.000 |
0.000 |
3.316 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |