Vibrational Frequencies calculated at PBEPBE/6-31+G**
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' |
993 |
981 |
59.76 |
|
|
|
2 |
A' |
554 |
547 |
131.49 |
|
|
|
3 |
A' |
470 |
464 |
41.96 |
|
|
|
4 |
A' |
326 |
322 |
1.81 |
|
|
|
5 |
A" |
1130 |
1117 |
183.87 |
|
|
|
6 |
A" |
273 |
270 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1872.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1850.7 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.040 |
|
|
|
2 |
F |
-0.350 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
O |
-0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.044 |
0.779 |
0.000 |
2.187 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.681 |
2.082 |
0.000 |
y |
2.082 |
-29.134 |
0.000 |
z |
0.000 |
0.000 |
-30.586 |
|
Traceless |
| x | y | z |
x |
1.178 |
2.082 |
0.000 |
y |
2.082 |
0.500 |
0.000 |
z |
0.000 |
0.000 |
-1.679 |
|
Polar |
3z2-r2 | -3.357 |
x2-y2 | 0.452 |
xy | 2.082 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.085 |
-1.112 |
0.000 |
y |
-1.112 |
3.881 |
0.000 |
z |
0.000 |
0.000 |
5.394 |
<r2> (average value of r
2) Å
2
<r2> |
77.375 |
(<r2>)1/2 |
8.796 |