Vibrational Frequencies calculated at BLYP/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 |
A' |
3586 |
3576 |
70.00 |
87.64 |
0.26 |
0.41 |
| 2 |
A' |
1137 |
1134 |
42.34 |
8.71 |
0.49 |
0.66 |
| 3 |
A' |
776 |
774 |
43.14 |
15.36 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 2750.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 2741.8 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 BLYP/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.042 |
|
|
|
| 2 |
O |
-0.272 |
|
|
|
| 3 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.515 |
0.726 |
0.000 |
1.680 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.875 |
-2.535 |
0.000 |
| y |
-2.535 |
-16.985 |
0.000 |
| z |
0.000 |
0.000 |
-18.659 |
|
| Traceless |
| | x | y | z |
| x |
-1.054 |
-2.535 |
0.000 |
| y |
-2.535 |
1.782 |
0.000 |
| z |
0.000 |
0.000 |
-0.729 |
|
| Polar |
| 3z2-r2 | -1.457 |
| x2-y2 | -1.891 |
| xy | -2.535 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.645 |
-0.252 |
0.000 |
| y |
-0.252 |
4.315 |
0.000 |
| z |
0.000 |
0.000 |
2.277 |
<r2> (average value of r
2) Å
2
| <r2> |
29.112 |
| (<r2>)1/2 |
5.396 |