Vibrational Frequencies calculated at B2PLYP/TZVP
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 |
1320 |
1260 |
233.08 |
|
|
|
2 |
A1 |
726 |
693 |
67.45 |
|
|
|
3 |
A1 |
559 |
533 |
5.42 |
|
|
|
4 |
A1 |
525 |
501 |
27.27 |
|
|
|
5 |
A1 |
165 |
157 |
0.02 |
|
|
|
6 |
A2 |
514 |
491 |
0.00 |
|
|
|
7 |
B1 |
847 |
808 |
266.55 |
|
|
|
8 |
B1 |
512 |
489 |
22.60 |
|
|
|
9 |
B1 |
235 |
224 |
0.28 |
|
|
|
10 |
B2 |
803 |
766 |
510.71 |
|
|
|
11 |
B2 |
591 |
565 |
22.87 |
|
|
|
12 |
B2 |
518 |
495 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3657.4 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3490.6 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.094 |
|
|
|
2 |
O |
-0.268 |
|
|
|
3 |
F |
-0.261 |
|
|
|
4 |
F |
-0.261 |
|
|
|
5 |
F |
-0.153 |
|
|
|
6 |
F |
-0.153 |
|
|
|
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 |
-0.811 |
0.811 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.094 |
0.000 |
0.000 |
y |
0.000 |
-41.495 |
0.000 |
z |
0.000 |
0.000 |
-39.967 |
|
Traceless |
| x | y | z |
x |
3.637 |
0.000 |
0.000 |
y |
0.000 |
-2.964 |
0.000 |
z |
0.000 |
0.000 |
-0.673 |
|
Polar |
3z2-r2 | -1.346 |
x2-y2 | 4.401 |
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 |
3.570 |
0.000 |
0.000 |
y |
0.000 |
3.952 |
0.000 |
z |
0.000 |
0.000 |
4.162 |
<r2> (average value of r
2) Å
2
<r2> |
134.123 |
(<r2>)1/2 |
11.581 |