Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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 |
3166 |
3041 |
5.95 |
61.49 |
0.75 |
0.86 |
2 |
A |
3152 |
3027 |
5.45 |
96.21 |
0.73 |
0.85 |
3 |
A |
3059 |
2938 |
17.12 |
165.59 |
0.02 |
0.04 |
4 |
A |
2654 |
2549 |
6.60 |
162.15 |
0.28 |
0.44 |
5 |
A |
1469 |
1411 |
12.95 |
10.13 |
0.75 |
0.86 |
6 |
A |
1453 |
1396 |
10.73 |
11.90 |
0.75 |
0.86 |
7 |
A |
1360 |
1306 |
1.91 |
2.23 |
0.62 |
0.77 |
8 |
A |
989 |
950 |
10.59 |
3.09 |
0.56 |
0.72 |
9 |
A |
985 |
946 |
9.25 |
2.95 |
0.64 |
0.78 |
10 |
A |
877 |
842 |
8.30 |
21.27 |
0.57 |
0.73 |
11 |
A |
714 |
686 |
2.16 |
10.92 |
0.34 |
0.51 |
12 |
A |
500 |
480 |
0.94 |
16.12 |
0.30 |
0.46 |
13 |
A |
321 |
308 |
21.34 |
9.05 |
0.75 |
0.86 |
14 |
A |
240 |
231 |
0.36 |
3.94 |
0.62 |
0.77 |
15 |
A |
184 |
177 |
0.85 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10560.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 10142.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.506 |
|
|
|
2 |
S |
0.007 |
|
|
|
3 |
S |
-0.107 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.091 |
1.404 |
1.022 |
2.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.396 |
-0.381 |
2.003 |
y |
-0.381 |
-35.711 |
0.659 |
z |
2.003 |
0.659 |
-33.609 |
|
Traceless |
| x | y | z |
x |
3.264 |
-0.381 |
2.003 |
y |
-0.381 |
-3.208 |
0.659 |
z |
2.003 |
0.659 |
-0.056 |
|
Polar |
3z2-r2 | -0.111 |
x2-y2 | 4.315 |
xy | -0.381 |
xz | 2.003 |
yz | 0.659 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.224 |
0.411 |
0.099 |
y |
0.411 |
6.174 |
0.073 |
z |
0.099 |
0.073 |
5.161 |
<r2> (average value of r
2) Å
2
<r2> |
103.045 |
(<r2>)1/2 |
10.151 |