Vibrational Frequencies calculated at HSEh1PBE/3-21G
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' |
3448 |
3322 |
34.45 |
142.72 |
0.32 |
0.48 |
2 |
A' |
1212 |
1167 |
55.10 |
14.88 |
0.61 |
0.76 |
3 |
A' |
818 |
788 |
18.57 |
17.65 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 2739.3 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 2638.7 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 HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.159 |
|
|
|
2 |
O |
-0.554 |
|
|
|
3 |
H |
0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.981 |
0.747 |
0.000 |
2.117 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.548 |
-2.898 |
0.000 |
y |
-2.898 |
-17.281 |
0.000 |
z |
0.000 |
0.000 |
-18.299 |
|
Traceless |
| x | y | z |
x |
-0.758 |
-2.898 |
0.000 |
y |
-2.898 |
1.142 |
0.000 |
z |
0.000 |
0.000 |
-0.384 |
|
Polar |
3z2-r2 | -0.768 |
x2-y2 | -1.267 |
xy | -2.898 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.351 |
-0.430 |
0.000 |
y |
-0.430 |
3.832 |
0.000 |
z |
0.000 |
0.000 |
1.145 |
<r2> (average value of r
2) Å
2
<r2> |
30.098 |
(<r2>)1/2 |
5.486 |