Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
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 |
3182 |
3060 |
4.05 |
63.65 |
0.75 |
0.86 |
2 |
A |
3166 |
3045 |
3.75 |
99.56 |
0.74 |
0.85 |
3 |
A |
3058 |
2942 |
16.41 |
168.67 |
0.02 |
0.04 |
4 |
A |
2638 |
2537 |
8.58 |
183.92 |
0.27 |
0.43 |
5 |
A |
1446 |
1391 |
10.12 |
12.14 |
0.75 |
0.85 |
6 |
A |
1426 |
1372 |
10.02 |
15.24 |
0.75 |
0.86 |
7 |
A |
1316 |
1266 |
3.20 |
2.52 |
0.41 |
0.58 |
8 |
A |
963 |
926 |
7.66 |
4.06 |
0.48 |
0.64 |
9 |
A |
958 |
921 |
4.32 |
3.89 |
0.69 |
0.82 |
10 |
A |
873 |
840 |
3.88 |
26.05 |
0.64 |
0.78 |
11 |
A |
712 |
685 |
2.67 |
11.01 |
0.28 |
0.43 |
12 |
A |
516 |
497 |
0.85 |
11.69 |
0.27 |
0.42 |
13 |
A |
321 |
309 |
17.84 |
13.27 |
0.75 |
0.86 |
14 |
A |
241 |
232 |
0.29 |
5.65 |
0.62 |
0.76 |
15 |
A |
171 |
164 |
0.61 |
0.02 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10493.2 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 10093.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.181 |
|
|
|
2 |
S |
-0.074 |
|
|
|
3 |
S |
-0.117 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
0.092 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.999 |
1.251 |
0.927 |
1.850 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.560 |
-0.168 |
1.801 |
y |
-0.168 |
-34.681 |
0.603 |
z |
1.801 |
0.603 |
-32.875 |
|
Traceless |
| x | y | z |
x |
3.218 |
-0.168 |
1.801 |
y |
-0.168 |
-2.963 |
0.603 |
z |
1.801 |
0.603 |
-0.255 |
|
Polar |
3z2-r2 | -0.509 |
x2-y2 | 4.120 |
xy | -0.168 |
xz | 1.801 |
yz | 0.603 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.954 |
0.324 |
0.256 |
y |
0.324 |
5.592 |
0.134 |
z |
0.256 |
0.134 |
4.941 |
<r2> (average value of r
2) Å
2
<r2> |
102.763 |
(<r2>)1/2 |
10.137 |