Vibrational Frequencies calculated at mPW1PW91/daug-cc-pVTZ
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' |
3173 |
3173 |
2.18 |
88.25 |
0.71 |
0.83 |
2 |
A' |
3165 |
3165 |
7.27 |
89.65 |
0.75 |
0.86 |
3 |
A' |
3061 |
3061 |
6.24 |
321.41 |
0.00 |
0.00 |
4 |
A' |
1475 |
1475 |
18.04 |
0.89 |
0.72 |
0.84 |
5 |
A' |
1453 |
1453 |
4.93 |
8.15 |
0.69 |
0.82 |
6 |
A' |
1333 |
1333 |
11.15 |
2.59 |
0.06 |
0.11 |
7 |
A' |
1115 |
1115 |
143.08 |
12.65 |
0.39 |
0.57 |
8 |
A' |
1027 |
1027 |
16.23 |
0.42 |
0.75 |
0.86 |
9 |
A' |
958 |
958 |
6.61 |
0.95 |
0.71 |
0.83 |
10 |
A' |
663 |
663 |
7.51 |
27.55 |
0.12 |
0.21 |
11 |
A' |
367 |
367 |
6.57 |
1.88 |
0.20 |
0.34 |
12 |
A' |
281 |
281 |
0.40 |
3.00 |
0.70 |
0.83 |
13 |
A' |
228 |
228 |
0.28 |
0.09 |
0.63 |
0.77 |
14 |
A" |
3172 |
3172 |
0.64 |
36.36 |
0.75 |
0.86 |
15 |
A" |
3162 |
3162 |
0.07 |
10.59 |
0.75 |
0.86 |
16 |
A" |
3060 |
3060 |
2.84 |
1.34 |
0.75 |
0.86 |
17 |
A" |
1456 |
1456 |
0.03 |
8.36 |
0.75 |
0.86 |
18 |
A" |
1439 |
1439 |
9.48 |
0.80 |
0.75 |
0.86 |
19 |
A" |
1312 |
1312 |
2.12 |
0.51 |
0.75 |
0.86 |
20 |
A" |
931 |
931 |
8.69 |
0.56 |
0.75 |
0.86 |
21 |
A" |
891 |
891 |
2.50 |
0.13 |
0.75 |
0.86 |
22 |
A" |
690 |
690 |
14.62 |
13.68 |
0.75 |
0.86 |
23 |
A" |
318 |
318 |
8.47 |
3.61 |
0.75 |
0.86 |
24 |
A" |
184 |
184 |
0.00 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17455.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17455.3 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 mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.249 |
|
|
|
2 |
O |
-1.179 |
|
|
|
3 |
C |
-0.809 |
|
|
|
4 |
C |
-0.809 |
|
|
|
5 |
H |
0.310 |
|
|
|
6 |
H |
0.310 |
|
|
|
7 |
H |
0.321 |
|
|
|
8 |
H |
0.321 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.539 |
-3.238 |
0.000 |
4.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.478 |
2.183 |
0.000 |
y |
2.183 |
-34.054 |
0.000 |
z |
0.000 |
0.000 |
-28.416 |
|
Traceless |
| x | y | z |
x |
-4.242 |
2.183 |
0.000 |
y |
2.183 |
-2.107 |
0.000 |
z |
0.000 |
0.000 |
6.350 |
|
Polar |
3z2-r2 | 12.700 |
x2-y2 | -1.423 |
xy | 2.183 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.207 |
-0.667 |
0.000 |
y |
-0.667 |
7.896 |
0.000 |
z |
0.000 |
0.000 |
8.620 |
<r2> (average value of r
2) Å
2
<r2> |
101.419 |
(<r2>)1/2 |
10.071 |