Vibrational Frequencies calculated at TPSSh/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 |
3190 |
3061 |
13.59 |
|
|
|
2 |
A |
3170 |
3042 |
13.92 |
|
|
|
3 |
A |
3168 |
3039 |
15.88 |
|
|
|
4 |
A |
3125 |
2999 |
28.00 |
|
|
|
5 |
A |
3079 |
2954 |
27.75 |
|
|
|
6 |
A |
3042 |
2919 |
57.03 |
|
|
|
7 |
A |
1547 |
1484 |
13.60 |
|
|
|
8 |
A |
1545 |
1482 |
4.91 |
|
|
|
9 |
A |
1530 |
1468 |
4.70 |
|
|
|
10 |
A |
1526 |
1464 |
6.46 |
|
|
|
11 |
A |
1488 |
1428 |
4.11 |
|
|
|
12 |
A |
1474 |
1415 |
1.21 |
|
|
|
13 |
A |
1200 |
1151 |
96.07 |
|
|
|
14 |
A |
1194 |
1145 |
1.83 |
|
|
|
15 |
A |
1187 |
1139 |
26.05 |
|
|
|
16 |
A |
1180 |
1132 |
5.08 |
|
|
|
17 |
A |
1172 |
1124 |
6.50 |
|
|
|
18 |
A |
1028 |
986 |
126.37 |
|
|
|
19 |
A |
989 |
949 |
202.04 |
|
|
|
20 |
A |
715 |
686 |
91.84 |
|
|
|
21 |
A |
652 |
626 |
207.07 |
|
|
|
22 |
A |
547 |
525 |
13.69 |
|
|
|
23 |
A |
442 |
424 |
2.72 |
|
|
|
24 |
A |
362 |
347 |
7.32 |
|
|
|
25 |
A |
269 |
258 |
5.44 |
|
|
|
26 |
A |
210 |
201 |
7.58 |
|
|
|
27 |
A |
147 |
141 |
3.64 |
|
|
|
28 |
A |
125 |
120 |
2.81 |
|
|
|
29 |
A |
91 |
87 |
4.23 |
|
|
|
30 |
A |
55 |
52 |
3.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19724.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18923.2 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.065 |
|
|
|
2 |
O |
-0.564 |
|
|
|
3 |
O |
-0.560 |
|
|
|
4 |
O |
-0.518 |
|
|
|
5 |
C |
-0.270 |
|
|
|
6 |
C |
-0.276 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
H |
0.191 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
H |
0.166 |
|
|
|
11 |
H |
0.195 |
|
|
|
12 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.706 |
-1.449 |
0.389 |
1.658 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.007 |
-0.041 |
0.045 |
y |
-0.041 |
6.976 |
0.112 |
z |
0.045 |
0.112 |
5.994 |
<r2> (average value of r
2) Å
2
<r2> |
192.424 |
(<r2>)1/2 |
13.872 |