Vibrational Frequencies calculated at HSEh1PBE/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' |
1719 |
1719 |
549.09 |
23.48 |
0.64 |
0.78 |
2 |
A' |
849 |
849 |
34.23 |
19.08 |
0.13 |
0.22 |
3 |
A' |
515 |
515 |
2.24 |
1.12 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1541.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1541.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.267 |
|
|
|
2 |
S |
0.052 |
|
|
|
3 |
O |
-0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.365 |
-0.600 |
0.000 |
0.703 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.720 |
-0.140 |
0.000 |
y |
-0.140 |
-23.126 |
0.000 |
z |
0.000 |
0.000 |
-22.821 |
|
Traceless |
| x | y | z |
x |
-1.747 |
-0.140 |
0.000 |
y |
-0.140 |
0.645 |
0.000 |
z |
0.000 |
0.000 |
1.102 |
|
Polar |
3z2-r2 | 2.204 |
x2-y2 | -1.594 |
xy | -0.140 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.976 |
1.886 |
0.000 |
y |
1.886 |
6.985 |
0.000 |
z |
0.000 |
0.000 |
3.400 |
<r2> (average value of r
2) Å
2
<r2> |
53.964 |
(<r2>)1/2 |
7.346 |