Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
3532 |
3442 |
56.22 |
|
|
|
2 |
A |
1090 |
1062 |
28.78 |
|
|
|
3 |
A |
845 |
824 |
47.38 |
|
|
|
4 |
A |
604 |
589 |
120.93 |
|
|
|
5 |
A |
484 |
472 |
77.98 |
|
|
|
6 |
A |
333 |
324 |
114.75 |
|
|
|
7 |
A |
285 |
278 |
54.72 |
|
|
|
8 |
A |
210 |
205 |
10.51 |
|
|
|
9 |
A |
91 |
89 |
17.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3737.1 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 3641.8 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.919 |
|
|
|
2 |
O |
-0.575 |
|
|
|
3 |
O |
-0.488 |
|
|
|
4 |
O |
-0.235 |
|
|
|
5 |
H |
0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.994 |
-0.406 |
-0.462 |
1.169 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.877 |
-1.648 |
-4.126 |
y |
-1.648 |
-35.272 |
-0.818 |
z |
-4.126 |
-0.818 |
-25.546 |
|
Traceless |
| x | y | z |
x |
-0.468 |
-1.648 |
-4.126 |
y |
-1.648 |
-7.061 |
-0.818 |
z |
-4.126 |
-0.818 |
7.529 |
|
Polar |
3z2-r2 | 15.058 |
x2-y2 | 4.396 |
xy | -1.648 |
xz | -4.126 |
yz | -0.818 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.745 |
-0.099 |
-0.083 |
y |
-0.099 |
5.798 |
0.153 |
z |
-0.083 |
0.153 |
3.331 |
<r2> (average value of r
2) Å
2
<r2> |
72.084 |
(<r2>)1/2 |
8.490 |