Vibrational Frequencies calculated at TPSSh/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 |
A1 |
1375 |
1375 |
222.93 |
|
|
|
2 |
A1 |
770 |
770 |
55.17 |
|
|
|
3 |
A1 |
578 |
578 |
4.56 |
|
|
|
4 |
A1 |
546 |
546 |
22.72 |
|
|
|
5 |
A1 |
165 |
165 |
0.00 |
|
|
|
6 |
A2 |
540 |
540 |
0.00 |
|
|
|
7 |
B1 |
894 |
894 |
256.11 |
|
|
|
8 |
B1 |
540 |
540 |
17.59 |
|
|
|
9 |
B1 |
255 |
255 |
0.04 |
|
|
|
10 |
B2 |
818 |
818 |
474.30 |
|
|
|
11 |
B2 |
617 |
617 |
27.49 |
|
|
|
12 |
B2 |
534 |
534 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3815.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3815.3 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 TPSSh/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.016 |
|
|
|
2 |
O |
-0.330 |
|
|
|
3 |
F |
-0.217 |
|
|
|
4 |
F |
-0.217 |
|
|
|
5 |
F |
-0.126 |
|
|
|
6 |
F |
-0.126 |
|
|
|
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 |
-1.105 |
1.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.566 |
0.000 |
0.000 |
y |
0.000 |
3.922 |
0.000 |
z |
0.000 |
0.000 |
3.978 |
<r2> (average value of r
2) Å
2
<r2> |
129.288 |
(<r2>)1/2 |
11.371 |