Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1188 |
1153 |
159.36 |
|
|
|
2 |
A1 |
784 |
761 |
112.79 |
|
|
|
3 |
A1 |
485 |
471 |
24.94 |
|
|
|
4 |
A1 |
334 |
324 |
0.00 |
|
|
|
5 |
A2 |
334 |
324 |
0.00 |
|
|
|
6 |
B1 |
827 |
802 |
228.78 |
|
|
|
7 |
B1 |
477 |
462 |
20.40 |
|
|
|
8 |
B2 |
1409 |
1367 |
238.52 |
|
|
|
9 |
B2 |
478 |
464 |
32.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3157.8 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 3063.1 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.155 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
O |
-0.341 |
|
|
|
4 |
F |
-0.237 |
|
|
|
5 |
F |
-0.237 |
|
|
|
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 |
-0.518 |
0.518 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.839 |
0.000 |
0.000 |
y |
0.000 |
-35.385 |
0.000 |
z |
0.000 |
0.000 |
-33.336 |
|
Traceless |
| x | y | z |
x |
2.522 |
0.000 |
0.000 |
y |
0.000 |
-2.797 |
0.000 |
z |
0.000 |
0.000 |
0.276 |
|
Polar |
3z2-r2 | 0.551 |
x2-y2 | 3.546 |
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 |
2.830 |
0.000 |
0.000 |
y |
0.000 |
3.740 |
0.000 |
z |
0.000 |
0.000 |
3.154 |
<r2> (average value of r
2) Å
2
<r2> |
99.653 |
(<r2>)1/2 |
9.983 |