Vibrational Frequencies calculated at B1B95/6-31+G**
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' |
3815 |
3649 |
113.70 |
77.64 |
0.23 |
0.37 |
2 |
A' |
1161 |
1110 |
48.06 |
11.38 |
0.51 |
0.68 |
3 |
A' |
866 |
828 |
73.29 |
17.46 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 2920.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2794.0 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.118 |
|
|
|
2 |
O |
-0.505 |
|
|
|
3 |
H |
0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.733 |
0.608 |
0.000 |
1.837 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.907 |
-2.882 |
0.000 |
y |
-2.882 |
-17.247 |
0.000 |
z |
0.000 |
0.000 |
-18.619 |
|
Traceless |
| x | y | z |
x |
-0.974 |
-2.882 |
0.000 |
y |
-2.882 |
1.516 |
0.000 |
z |
0.000 |
0.000 |
-0.542 |
|
Polar |
3z2-r2 | -1.085 |
x2-y2 | -1.660 |
xy | -2.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.606 |
-0.141 |
0.000 |
y |
-0.141 |
4.126 |
0.000 |
z |
0.000 |
0.000 |
2.078 |
<r2> (average value of r
2) Å
2
<r2> |
28.518 |
(<r2>)1/2 |
5.340 |