Vibrational Frequencies calculated at B3LYP/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' |
3698 |
3587 |
87.58 |
84.69 |
0.28 |
0.44 |
2 |
A' |
1152 |
1117 |
44.17 |
7.25 |
0.59 |
0.74 |
3 |
A' |
828 |
803 |
43.93 |
16.59 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2838.9 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 2753.7 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.080 |
|
|
|
2 |
O |
-0.275 |
|
|
|
3 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.617 |
0.557 |
0.000 |
1.711 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.402 |
-2.535 |
0.000 |
y |
-2.535 |
-16.751 |
0.000 |
z |
0.000 |
0.000 |
-18.152 |
|
Traceless |
| x | y | z |
x |
-0.951 |
-2.535 |
0.000 |
y |
-2.535 |
1.526 |
0.000 |
z |
0.000 |
0.000 |
-0.575 |
|
Polar |
3z2-r2 | -1.150 |
x2-y2 | -1.651 |
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 |
1.862 |
-0.291 |
0.000 |
y |
-0.291 |
3.703 |
0.000 |
z |
0.000 |
0.000 |
1.577 |
<r2> (average value of r
2) Å
2
<r2> |
28.728 |
(<r2>)1/2 |
5.360 |