Vibrational Frequencies calculated at HF/6-311G*
| 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' |
4140 |
3744 |
107.63 |
70.90 |
0.31 |
0.48 |
| 2 |
A' |
1334 |
1206 |
75.92 |
4.07 |
0.74 |
0.85 |
| 3 |
A' |
917 |
829 |
101.07 |
11.35 |
0.35 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 3195.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2890.0 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.251 |
|
|
|
| 2 |
O |
-0.717 |
|
|
|
| 3 |
H |
0.466 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.880 |
0.203 |
0.000 |
1.890 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.193 |
-2.929 |
0.000 |
| y |
-2.929 |
-17.422 |
0.000 |
| z |
0.000 |
0.000 |
-18.431 |
|
| Traceless |
| | x | y | z |
| x |
-1.266 |
-2.929 |
0.000 |
| y |
-2.929 |
1.390 |
0.000 |
| z |
0.000 |
0.000 |
-0.124 |
|
| Polar |
| 3z2-r2 | -0.247 |
| x2-y2 | -1.771 |
| xy | -2.929 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.741 |
-0.259 |
0.000 |
| y |
-0.259 |
3.236 |
0.000 |
| z |
0.000 |
0.000 |
1.558 |
<r2> (average value of r
2) Å
2
| <r2> |
28.117 |
| (<r2>)1/2 |
5.303 |