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 |
A1 |
3152 |
3028 |
1.11 |
|
|
|
2 |
A1 |
3060 |
2939 |
45.89 |
|
|
|
3 |
A1 |
1428 |
1372 |
17.11 |
|
|
|
4 |
A1 |
927 |
890 |
23.16 |
|
|
|
5 |
A1 |
669 |
643 |
2.63 |
|
|
|
6 |
A1 |
402 |
386 |
0.14 |
|
|
|
7 |
A1 |
293 |
282 |
1.71 |
|
|
|
8 |
A2 |
1207 |
1159 |
0.00 |
|
|
|
9 |
A2 |
1124 |
1080 |
0.00 |
|
|
|
10 |
A2 |
754 |
724 |
0.00 |
|
|
|
11 |
E |
3154 |
3029 |
0.10 |
|
|
|
11 |
E |
3154 |
3029 |
0.10 |
|
|
|
12 |
E |
3066 |
2945 |
3.49 |
|
|
|
12 |
E |
3066 |
2945 |
3.49 |
|
|
|
13 |
E |
1412 |
1356 |
7.12 |
|
|
|
13 |
E |
1412 |
1356 |
7.12 |
|
|
|
14 |
E |
1266 |
1216 |
14.26 |
|
|
|
14 |
E |
1266 |
1216 |
14.25 |
|
|
|
15 |
E |
1211 |
1163 |
17.40 |
|
|
|
15 |
E |
1211 |
1163 |
17.41 |
|
|
|
16 |
E |
794 |
762 |
1.44 |
|
|
|
16 |
E |
794 |
762 |
1.44 |
|
|
|
17 |
E |
749 |
719 |
35.22 |
|
|
|
17 |
E |
749 |
719 |
35.22 |
|
|
|
18 |
E |
677 |
650 |
3.08 |
|
|
|
18 |
E |
677 |
650 |
3.08 |
|
|
|
19 |
E |
282 |
271 |
1.53 |
|
|
|
19 |
E |
282 |
271 |
1.53 |
|
|
|
20 |
E |
182 |
175 |
0.01 |
|
|
|
20 |
E |
182 |
175 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19301.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18537.6 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 |
-0.566 |
|
|
|
2 |
C |
-0.566 |
|
|
|
3 |
C |
-0.566 |
|
|
|
4 |
S |
0.161 |
|
|
|
5 |
S |
0.161 |
|
|
|
6 |
S |
0.161 |
|
|
|
7 |
H |
0.195 |
|
|
|
8 |
H |
0.195 |
|
|
|
9 |
H |
0.195 |
|
|
|
10 |
H |
0.211 |
|
|
|
11 |
H |
0.211 |
|
|
|
12 |
H |
0.211 |
|
|
|
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 |
2.358 |
2.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.440 |
0.000 |
0.000 |
y |
0.000 |
-58.440 |
0.000 |
z |
0.000 |
0.000 |
-60.326 |
|
Traceless |
| x | y | z |
x |
0.943 |
0.000 |
0.000 |
y |
0.000 |
0.943 |
0.000 |
z |
0.000 |
0.000 |
-1.886 |
|
Polar |
3z2-r2 | -3.771 |
x2-y2 | 0.000 |
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 |
13.798 |
0.000 |
0.000 |
y |
0.000 |
13.800 |
0.000 |
z |
0.000 |
0.000 |
8.770 |
<r2> (average value of r
2) Å
2
<r2> |
274.304 |
(<r2>)1/2 |
16.562 |