Vibrational Frequencies calculated at HF/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 |
A' |
899 |
818 |
297.90 |
|
|
|
2 |
A' |
758 |
690 |
150.86 |
|
|
|
3 |
A' |
488 |
445 |
11.60 |
|
|
|
4 |
A' |
389 |
354 |
14.32 |
|
|
|
5 |
A" |
861 |
784 |
176.90 |
|
|
|
6 |
A" |
312 |
284 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1853.2 cm
-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 1687.0 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-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.818 |
|
|
|
2 |
S |
-0.300 |
|
|
|
3 |
F |
-0.259 |
|
|
|
4 |
F |
-0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.311 |
0.206 |
0.000 |
1.327 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.481 |
0.292 |
0.000 |
y |
0.292 |
-36.722 |
0.000 |
z |
0.000 |
0.000 |
-36.114 |
|
Traceless |
| x | y | z |
x |
1.937 |
0.292 |
0.000 |
y |
0.292 |
-1.424 |
0.000 |
z |
0.000 |
0.000 |
-0.513 |
|
Polar |
3z2-r2 | -1.025 |
x2-y2 | 2.241 |
xy | 0.292 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.203 |
-1.688 |
0.000 |
y |
-1.688 |
4.878 |
0.000 |
z |
0.000 |
0.000 |
4.147 |
<r2> (average value of r
2) Å
2
<r2> |
105.987 |
(<r2>)1/2 |
10.295 |