Vibrational Frequencies calculated at B3PW91/TZVP
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 |
3817 |
3680 |
68.82 |
|
|
|
2 |
A |
2618 |
2524 |
21.46 |
|
|
|
3 |
A |
1175 |
1133 |
37.54 |
|
|
|
4 |
A |
1011 |
975 |
2.30 |
|
|
|
5 |
A |
766 |
739 |
52.03 |
|
|
|
6 |
A |
478 |
461 |
99.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4932.7 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 4756.6 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.055 |
|
|
|
2 |
O |
-0.448 |
|
|
|
3 |
H |
0.095 |
|
|
|
4 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.180 |
0.903 |
1.701 |
1.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.015 |
-1.282 |
2.712 |
y |
-1.282 |
-18.362 |
0.039 |
z |
2.712 |
0.039 |
-19.948 |
|
Traceless |
| x | y | z |
x |
1.140 |
-1.282 |
2.712 |
y |
-1.282 |
0.620 |
0.039 |
z |
2.712 |
0.039 |
-1.760 |
|
Polar |
3z2-r2 | -3.519 |
x2-y2 | 0.347 |
xy | -1.282 |
xz | 2.712 |
yz | 0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.772 |
-0.237 |
0.063 |
y |
-0.237 |
2.943 |
0.008 |
z |
0.063 |
0.008 |
2.222 |
<r2> (average value of r
2) Å
2
<r2> |
32.071 |
(<r2>)1/2 |
5.663 |