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 |
A1 |
1326 |
1204 |
61.13 |
28.26 |
0.22 |
0.36 |
| 2 |
A1 |
589 |
535 |
58.75 |
3.19 |
0.74 |
0.85 |
| 3 |
B2 |
1513 |
1374 |
311.79 |
10.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1713.7 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 1556.1 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 |
0.947 |
|
|
|
| 2 |
O |
-0.473 |
|
|
|
| 3 |
O |
-0.473 |
|
|
|
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 |
2.296 |
2.296 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.229 |
0.000 |
0.000 |
| y |
0.000 |
-27.839 |
0.000 |
| z |
0.000 |
0.000 |
-22.449 |
|
| Traceless |
| | x | y | z |
| x |
4.915 |
0.000 |
0.000 |
| y |
0.000 |
-6.500 |
0.000 |
| z |
0.000 |
0.000 |
1.585 |
|
| Polar |
| 3z2-r2 | 3.169 |
| x2-y2 | 7.610 |
| 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 |
1.709 |
0.000 |
0.000 |
| y |
0.000 |
3.894 |
0.000 |
| z |
0.000 |
0.000 |
2.022 |
<r2> (average value of r
2) Å
2
| <r2> |
42.949 |
| (<r2>)1/2 |
6.554 |