Vibrational Frequencies calculated at B3PW91/cc-pV(T+d)Z
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' |
852 |
821 |
109.52 |
|
|
|
2 |
A' |
578 |
557 |
10.07 |
|
|
|
3 |
A' |
364 |
351 |
11.81 |
|
|
|
4 |
A' |
139 |
134 |
6.01 |
|
|
|
5 |
A" |
724 |
698 |
505.18 |
|
|
|
6 |
A" |
468 |
451 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1562.2 cm
-1
Scaled (by 0.964) Zero Point Vibrational Energy (zpe) 1506.0 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 B3PW91/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.737 |
|
|
|
2 |
F |
-0.172 |
|
|
|
3 |
F |
-0.282 |
|
|
|
4 |
F |
-0.282 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.494 |
-0.436 |
0.000 |
0.659 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.246 |
-0.078 |
0.000 |
y |
-0.078 |
-25.664 |
0.000 |
z |
0.000 |
0.000 |
-31.683 |
|
Traceless |
| x | y | z |
x |
2.427 |
-0.078 |
0.000 |
y |
-0.078 |
3.301 |
0.000 |
z |
0.000 |
0.000 |
-5.728 |
|
Polar |
3z2-r2 | -11.456 |
x2-y2 | -0.583 |
xy | -0.078 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.028 |
0.132 |
0.000 |
y |
0.132 |
2.328 |
0.000 |
z |
0.000 |
0.000 |
4.641 |
<r2> (average value of r
2) Å
2
<r2> |
83.814 |
(<r2>)1/2 |
9.155 |