Vibrational Frequencies calculated at PBEPBEultrafine/daug-cc-pVDZ
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' |
3613 |
3613 |
81.30 |
100.14 |
0.19 |
0.31 |
2 |
A' |
1120 |
1120 |
41.94 |
9.79 |
0.35 |
0.52 |
3 |
A' |
796 |
796 |
48.54 |
14.00 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2764.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2764.5 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 PBEPBEultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.153 |
|
|
|
2 |
O |
-0.376 |
|
|
|
3 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.428 |
0.752 |
0.000 |
1.614 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.185 |
-2.607 |
0.000 |
y |
-2.607 |
-17.263 |
0.000 |
z |
0.000 |
0.000 |
-18.956 |
|
Traceless |
| x | y | z |
x |
-1.075 |
-2.607 |
0.000 |
y |
-2.607 |
1.808 |
0.000 |
z |
0.000 |
0.000 |
-0.733 |
|
Polar |
3z2-r2 | -1.466 |
x2-y2 | -1.922 |
xy | -2.607 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.228 |
-0.170 |
0.000 |
y |
-0.170 |
5.236 |
0.000 |
z |
0.000 |
0.000 |
3.573 |
<r2> (average value of r
2) Å
2
<r2> |
29.486 |
(<r2>)1/2 |
5.430 |