Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3673 |
3625 |
79.04 |
87.91 |
0.22 |
0.36 |
2 |
A' |
1152 |
1137 |
41.76 |
10.21 |
0.42 |
0.59 |
3 |
A' |
803 |
793 |
57.04 |
14.06 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 2813.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 2777.2 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.011 |
|
|
|
2 |
O |
-0.251 |
|
|
|
3 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.451 |
0.795 |
0.000 |
1.655 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.945 |
-2.627 |
0.000 |
y |
-2.627 |
-17.121 |
0.000 |
z |
0.000 |
0.000 |
-18.700 |
|
Traceless |
| x | y | z |
x |
-1.035 |
-2.627 |
0.000 |
y |
-2.627 |
1.702 |
0.000 |
z |
0.000 |
0.000 |
-0.667 |
|
Polar |
3z2-r2 | -1.335 |
x2-y2 | -1.824 |
xy | -2.627 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.743 |
-0.149 |
0.000 |
y |
-0.149 |
4.824 |
0.000 |
z |
0.000 |
0.000 |
3.130 |
<r2> (average value of r
2) Å
2
<r2> |
28.702 |
(<r2>)1/2 |
5.357 |