Vibrational Frequencies calculated at HF/cc-pVTZ
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 |
1018 |
927 |
142.82 |
7.90 |
0.00 |
0.00 |
2 |
A1 |
628 |
571 |
5.11 |
7.81 |
0.47 |
0.64 |
3 |
A1 |
602 |
548 |
35.28 |
1.00 |
0.44 |
0.61 |
4 |
A1 |
255 |
232 |
0.95 |
0.18 |
0.69 |
0.82 |
5 |
A2 |
532 |
485 |
0.00 |
0.74 |
0.75 |
0.86 |
6 |
B1 |
1001 |
911 |
203.03 |
3.30 |
0.75 |
0.86 |
7 |
B1 |
409 |
372 |
15.15 |
0.07 |
0.75 |
0.86 |
8 |
B2 |
791 |
720 |
760.64 |
1.24 |
0.75 |
0.86 |
9 |
B2 |
609 |
554 |
1.89 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2922.3 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2659.5 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.150 |
|
|
|
2 |
F |
-0.371 |
|
|
|
3 |
F |
-0.371 |
|
|
|
4 |
F |
-0.204 |
|
|
|
5 |
F |
-0.204 |
|
|
|
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 |
0.716 |
0.716 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.836 |
0.000 |
0.000 |
y |
0.000 |
-37.591 |
0.000 |
z |
0.000 |
0.000 |
-30.678 |
|
Traceless |
| x | y | z |
x |
3.299 |
0.000 |
0.000 |
y |
0.000 |
-6.834 |
0.000 |
z |
0.000 |
0.000 |
3.535 |
|
Polar |
3z2-r2 | 7.070 |
x2-y2 | 6.755 |
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 |
3.042 |
0.000 |
0.000 |
y |
0.000 |
3.738 |
0.000 |
z |
0.000 |
0.000 |
2.435 |
<r2> (average value of r
2) Å
2
<r2> |
102.150 |
(<r2>)1/2 |
10.107 |