Vibrational Frequencies calculated at ROHF/cc-pVDZ
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' |
940 |
809 |
127.67 |
|
|
|
2 |
A' |
656 |
565 |
19.59 |
|
|
|
3 |
A' |
395 |
340 |
26.57 |
|
|
|
4 |
A' |
213 |
183 |
13.71 |
|
|
|
5 |
A" |
782 |
673 |
587.35 |
|
|
|
6 |
A" |
489 |
421 |
3.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1737.2 cm
-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 1495.2 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 ROHF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.224 |
|
|
|
2 |
F |
-0.328 |
|
|
|
3 |
F |
-0.448 |
|
|
|
4 |
F |
-0.448 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.030 |
-0.815 |
0.000 |
1.313 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.480 |
-0.125 |
0.000 |
y |
-0.125 |
-25.340 |
0.000 |
z |
0.000 |
0.000 |
-33.880 |
|
Traceless |
| x | y | z |
x |
3.130 |
-0.125 |
0.000 |
y |
-0.125 |
4.840 |
0.000 |
z |
0.000 |
0.000 |
-7.969 |
|
Polar |
3z2-r2 | -15.938 |
x2-y2 | -1.140 |
xy | -0.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
83.789 |
(<r2>)1/2 |
9.154 |