Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
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 |
3186 |
3042 |
1.49 |
|
|
|
2 |
A |
3185 |
3041 |
13.00 |
|
|
|
3 |
A |
3158 |
3015 |
16.25 |
|
|
|
4 |
A |
3156 |
3013 |
17.06 |
|
|
|
5 |
A |
3069 |
2930 |
63.23 |
|
|
|
6 |
A |
3065 |
2927 |
10.68 |
|
|
|
7 |
A |
1510 |
1442 |
3.15 |
|
|
|
8 |
A |
1502 |
1434 |
13.09 |
|
|
|
9 |
A |
1500 |
1432 |
20.61 |
|
|
|
10 |
A |
1490 |
1422 |
3.96 |
|
|
|
11 |
A |
1462 |
1396 |
2.95 |
|
|
|
12 |
A |
1453 |
1388 |
0.72 |
|
|
|
13 |
A |
1201 |
1147 |
135.35 |
|
|
|
14 |
A |
1187 |
1133 |
0.21 |
|
|
|
15 |
A |
1186 |
1133 |
15.72 |
|
|
|
16 |
A |
1169 |
1116 |
0.17 |
|
|
|
17 |
A |
1166 |
1114 |
5.83 |
|
|
|
18 |
A |
1052 |
1005 |
196.72 |
|
|
|
19 |
A |
1023 |
977 |
144.17 |
|
|
|
20 |
A |
689 |
658 |
96.81 |
|
|
|
21 |
A |
669 |
639 |
277.59 |
|
|
|
22 |
A |
607 |
579 |
13.27 |
|
|
|
23 |
A |
478 |
457 |
0.67 |
|
|
|
24 |
A |
348 |
332 |
11.00 |
|
|
|
25 |
A |
280 |
268 |
14.84 |
|
|
|
26 |
A |
273 |
261 |
13.07 |
|
|
|
27 |
A |
163 |
156 |
1.34 |
|
|
|
28 |
A |
104 |
99 |
0.06 |
|
|
|
29 |
A |
100 |
96 |
2.81 |
|
|
|
30 |
A |
53 |
50 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19742.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18850.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.123 |
|
|
|
2 |
O |
-0.675 |
|
|
|
3 |
O |
-0.449 |
|
|
|
4 |
O |
-0.448 |
|
|
|
5 |
C |
-0.315 |
|
|
|
6 |
C |
-0.315 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.200 |
|
|
|
12 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
2.414 |
0.466 |
2.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.814 |
-0.006 |
-0.002 |
y |
-0.006 |
-40.774 |
3.556 |
z |
-0.002 |
3.556 |
-47.553 |
|
Traceless |
| x | y | z |
x |
5.350 |
-0.006 |
-0.002 |
y |
-0.006 |
2.409 |
3.556 |
z |
-0.002 |
3.556 |
-7.759 |
|
Polar |
3z2-r2 | -15.518 |
x2-y2 | 1.961 |
xy | -0.006 |
xz | -0.002 |
yz | 3.556 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.216 |
0.000 |
0.000 |
y |
0.000 |
7.960 |
-0.171 |
z |
0.000 |
-0.171 |
7.180 |
<r2> (average value of r
2) Å
2
<r2> |
183.786 |
(<r2>)1/2 |
13.557 |