Vibrational Frequencies calculated at SVWN/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 |
3707 |
3669 |
86.82 |
|
|
|
2 |
A |
2519 |
2493 |
25.26 |
|
|
|
3 |
A |
1137 |
1125 |
33.77 |
|
|
|
4 |
A |
972 |
962 |
2.07 |
|
|
|
5 |
A |
752 |
744 |
50.15 |
|
|
|
6 |
A |
519 |
514 |
102.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4802.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4752.9 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.109 |
|
|
|
2 |
O |
-0.497 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.015 |
0.903 |
1.742 |
1.962 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.981 |
-1.278 |
2.604 |
y |
-1.278 |
-18.676 |
0.027 |
z |
2.604 |
0.027 |
-20.373 |
|
Traceless |
| x | y | z |
x |
1.543 |
-1.278 |
2.604 |
y |
-1.278 |
0.502 |
0.027 |
z |
2.604 |
0.027 |
-2.045 |
|
Polar |
3z2-r2 | -4.090 |
x2-y2 | 0.694 |
xy | -1.278 |
xz | 2.604 |
yz | 0.027 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.593 |
-0.309 |
0.135 |
y |
-0.309 |
2.977 |
0.020 |
z |
0.135 |
0.020 |
2.231 |
<r2> (average value of r
2) Å
2
<r2> |
32.043 |
(<r2>)1/2 |
5.661 |