Vibrational Frequencies calculated at M06-2X/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 |
3798 |
3616 |
172.15 |
|
|
|
2 |
A |
1313 |
1250 |
160.03 |
|
|
|
3 |
A |
1118 |
1065 |
145.55 |
|
|
|
4 |
A |
1115 |
1062 |
23.59 |
|
|
|
5 |
A |
792 |
754 |
173.41 |
|
|
|
6 |
A |
523 |
498 |
46.64 |
|
|
|
7 |
A |
424 |
404 |
16.34 |
|
|
|
8 |
A |
422 |
402 |
46.46 |
|
|
|
9 |
A |
310 |
295 |
98.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4906.9 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4672.4 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.176 |
|
|
|
2 |
O |
-0.572 |
|
|
|
3 |
O |
-0.522 |
|
|
|
4 |
O |
-0.487 |
|
|
|
5 |
H |
0.405 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.651 |
-0.236 |
1.191 |
2.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.527 |
-1.691 |
-0.682 |
y |
-1.691 |
-34.462 |
0.231 |
z |
-0.682 |
0.231 |
-28.118 |
|
Traceless |
| x | y | z |
x |
4.763 |
-1.691 |
-0.682 |
y |
-1.691 |
-7.140 |
0.231 |
z |
-0.682 |
0.231 |
2.377 |
|
Polar |
3z2-r2 | 4.754 |
x2-y2 | 7.935 |
xy | -1.691 |
xz | -0.682 |
yz | 0.231 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.297 |
0.461 |
0.105 |
y |
0.461 |
5.106 |
-0.073 |
z |
0.105 |
-0.073 |
3.212 |
<r2> (average value of r
2) Å
2
<r2> |
74.909 |
(<r2>)1/2 |
8.655 |