Vibrational Frequencies calculated at HSEh1PBE/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3148 |
3011 |
14.41 |
|
|
|
2 |
A1 |
1537 |
1470 |
2.88 |
|
|
|
3 |
A1 |
1053 |
1008 |
12.42 |
|
|
|
4 |
B1 |
1053 |
1008 |
79.09 |
|
|
|
5 |
B2 |
3255 |
3113 |
8.56 |
|
|
|
6 |
B2 |
1044 |
999 |
9.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5545.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 5304.3 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.092 |
|
|
|
2 |
C |
-0.522 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.160 |
2.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.656 |
0.000 |
0.000 |
y |
0.000 |
-20.227 |
0.000 |
z |
0.000 |
0.000 |
-17.462 |
|
Traceless |
| x | y | z |
x |
-0.811 |
0.000 |
0.000 |
y |
0.000 |
-1.668 |
0.000 |
z |
0.000 |
0.000 |
2.479 |
|
Polar |
3z2-r2 | 4.959 |
x2-y2 | 0.572 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.709 |
0.000 |
0.000 |
y |
0.000 |
2.470 |
0.000 |
z |
0.000 |
0.000 |
5.984 |
<r2> (average value of r
2) Å
2
<r2> |
31.384 |
(<r2>)1/2 |
5.602 |