Vibrational Frequencies calculated at mPW1PW91/6-31G**
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' |
3287 |
3128 |
0.25 |
|
|
|
2 |
A' |
3226 |
3070 |
4.70 |
|
|
|
3 |
A' |
3184 |
3029 |
1.78 |
|
|
|
4 |
A' |
1706 |
1623 |
1.79 |
|
|
|
5 |
A' |
1413 |
1344 |
14.82 |
|
|
|
6 |
A' |
1286 |
1224 |
0.63 |
|
|
|
7 |
A' |
1121 |
1067 |
79.33 |
|
|
|
8 |
A' |
1014 |
965 |
20.82 |
|
|
|
9 |
A' |
1004 |
955 |
38.88 |
|
|
|
10 |
A' |
971 |
924 |
13.65 |
|
|
|
11 |
A' |
720 |
685 |
72.54 |
|
|
|
12 |
A' |
647 |
615 |
3.83 |
|
|
|
13 |
A' |
498 |
474 |
0.77 |
|
|
|
14 |
A' |
306 |
291 |
1.82 |
|
|
|
15 |
A' |
200 |
190 |
2.78 |
|
|
|
16 |
A' |
93 |
88 |
0.56 |
|
|
|
17 |
A" |
3287 |
3128 |
0.66 |
|
|
|
18 |
A" |
3222 |
3066 |
2.78 |
|
|
|
19 |
A" |
3183 |
3029 |
3.73 |
|
|
|
20 |
A" |
1695 |
1613 |
3.97 |
|
|
|
21 |
A" |
1409 |
1340 |
5.34 |
|
|
|
22 |
A" |
1267 |
1206 |
9.66 |
|
|
|
23 |
A" |
1007 |
958 |
10.45 |
|
|
|
24 |
A" |
988 |
940 |
40.96 |
|
|
|
25 |
A" |
968 |
921 |
2.82 |
|
|
|
26 |
A" |
661 |
629 |
10.07 |
|
|
|
27 |
A" |
572 |
544 |
4.44 |
|
|
|
28 |
A" |
485 |
462 |
8.85 |
|
|
|
29 |
A" |
245 |
233 |
6.60 |
|
|
|
30 |
A" |
168 |
160 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19915.4 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 18949.5 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.821 |
|
|
|
2 |
O |
-0.637 |
|
|
|
3 |
C |
-0.329 |
|
|
|
4 |
C |
-0.329 |
|
|
|
5 |
C |
-0.259 |
|
|
|
6 |
C |
-0.259 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.163 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.182 |
|
|
|
12 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.882 |
-1.791 |
0.000 |
3.393 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.868 |
-0.023 |
0.000 |
y |
-0.023 |
-41.538 |
0.000 |
z |
0.000 |
0.000 |
-36.360 |
|
Traceless |
| x | y | z |
x |
-5.918 |
-0.023 |
0.000 |
y |
-0.023 |
-0.925 |
0.000 |
z |
0.000 |
0.000 |
6.843 |
|
Polar |
3z2-r2 | 13.686 |
x2-y2 | -3.329 |
xy | -0.023 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.957 |
1.062 |
0.000 |
y |
1.062 |
8.194 |
0.000 |
z |
0.000 |
0.000 |
12.114 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |