Vibrational Frequencies calculated at B3LYP/3-21G
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 |
3358 |
3241 |
26.15 |
|
|
|
2 |
A |
1146 |
1106 |
52.54 |
|
|
|
3 |
A |
862 |
832 |
5.75 |
|
|
|
4 |
A |
724 |
698 |
20.21 |
|
|
|
5 |
A |
647 |
624 |
72.64 |
|
|
|
6 |
A |
382 |
368 |
62.39 |
|
|
|
7 |
A |
345 |
333 |
56.92 |
|
|
|
8 |
A |
287 |
277 |
31.45 |
|
|
|
9 |
A |
235 |
226 |
65.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3992.5 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 3852.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.164 |
|
|
|
2 |
O |
-0.576 |
|
|
|
3 |
O |
-0.522 |
|
|
|
4 |
O |
-0.431 |
|
|
|
5 |
H |
0.365 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.474 |
-0.127 |
-0.108 |
1.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.096 |
1.082 |
-2.826 |
y |
1.082 |
-34.450 |
-0.974 |
z |
-2.826 |
-0.974 |
-26.148 |
|
Traceless |
| x | y | z |
x |
1.203 |
1.082 |
-2.826 |
y |
1.082 |
-6.828 |
-0.974 |
z |
-2.826 |
-0.974 |
5.625 |
|
Polar |
3z2-r2 | 11.250 |
x2-y2 | 5.354 |
xy | 1.082 |
xz | -2.826 |
yz | -0.974 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.644 |
-0.840 |
-0.071 |
y |
-0.840 |
4.901 |
0.086 |
z |
-0.071 |
0.086 |
2.251 |
<r2> (average value of r
2) Å
2
<r2> |
84.647 |
(<r2>)1/2 |
9.200 |