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 |
A |
3192 |
3046 |
4.79 |
59.38 |
0.75 |
0.86 |
2 |
A |
3176 |
3031 |
4.43 |
89.92 |
0.74 |
0.85 |
3 |
A |
3075 |
2935 |
14.28 |
142.65 |
0.02 |
0.04 |
4 |
A |
2664 |
2542 |
15.18 |
165.54 |
0.31 |
0.47 |
5 |
A |
1487 |
1419 |
11.24 |
14.46 |
0.74 |
0.85 |
6 |
A |
1467 |
1400 |
10.36 |
20.73 |
0.75 |
0.86 |
7 |
A |
1368 |
1305 |
1.89 |
6.61 |
0.40 |
0.57 |
8 |
A |
993 |
948 |
11.11 |
5.97 |
0.55 |
0.71 |
9 |
A |
988 |
943 |
5.88 |
5.93 |
0.73 |
0.84 |
10 |
A |
896 |
856 |
10.47 |
32.80 |
0.64 |
0.78 |
11 |
A |
719 |
686 |
1.94 |
10.60 |
0.33 |
0.50 |
12 |
A |
518 |
495 |
0.75 |
15.46 |
0.27 |
0.43 |
13 |
A |
328 |
313 |
21.68 |
8.91 |
0.75 |
0.86 |
14 |
A |
241 |
230 |
0.26 |
5.18 |
0.59 |
0.74 |
15 |
A |
175 |
167 |
0.74 |
0.03 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10643.3 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 10156.9 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 |
C |
-0.545 |
|
|
|
2 |
S |
0.029 |
|
|
|
3 |
S |
-0.110 |
|
|
|
4 |
H |
0.095 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.115 |
1.411 |
1.020 |
2.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.778 |
-0.431 |
2.022 |
y |
-0.431 |
-35.022 |
0.688 |
z |
2.022 |
0.688 |
-33.117 |
|
Traceless |
| x | y | z |
x |
3.291 |
-0.431 |
2.022 |
y |
-0.431 |
-3.075 |
0.688 |
z |
2.022 |
0.688 |
-0.216 |
|
Polar |
3z2-r2 | -0.433 |
x2-y2 | 4.244 |
xy | -0.431 |
xz | 2.022 |
yz | 0.688 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.745 |
0.469 |
0.211 |
y |
0.469 |
5.550 |
0.118 |
z |
0.211 |
0.118 |
4.937 |
<r2> (average value of r
2) Å
2
<r2> |
102.621 |
(<r2>)1/2 |
10.130 |