Vibrational Frequencies calculated at HF/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 |
A' |
4110 |
3732 |
139.67 |
67.27 |
0.29 |
0.45 |
2 |
A' |
1273 |
1156 |
61.34 |
2.79 |
0.72 |
0.84 |
3 |
A' |
907 |
824 |
86.37 |
13.13 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 3145.3 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2855.9 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.199 |
|
|
|
2 |
O |
-0.399 |
|
|
|
3 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.668 |
0.108 |
0.000 |
1.671 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.592 |
-2.677 |
0.000 |
y |
-2.677 |
-17.258 |
0.000 |
z |
0.000 |
0.000 |
-18.036 |
|
Traceless |
| x | y | z |
x |
-0.944 |
-2.677 |
0.000 |
y |
-2.677 |
1.056 |
0.000 |
z |
0.000 |
0.000 |
-0.111 |
|
Polar |
3z2-r2 | -0.223 |
x2-y2 | -1.333 |
xy | -2.677 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.765 |
-0.238 |
0.000 |
y |
-0.238 |
3.238 |
0.000 |
z |
0.000 |
0.000 |
1.581 |
<r2> (average value of r
2) Å
2
<r2> |
28.180 |
(<r2>)1/2 |
5.309 |