Vibrational Frequencies calculated at LSDA/6-311G**
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' |
3164 |
3126 |
1.17 |
|
|
|
2 |
A' |
3115 |
3077 |
1.07 |
|
|
|
3 |
A' |
3039 |
3001 |
5.14 |
|
|
|
4 |
A' |
1640 |
1619 |
4.04 |
|
|
|
5 |
A' |
1322 |
1305 |
26.58 |
|
|
|
6 |
A' |
1205 |
1190 |
1.08 |
|
|
|
7 |
A' |
1084 |
1071 |
85.90 |
|
|
|
8 |
A' |
961 |
950 |
44.29 |
|
|
|
9 |
A' |
947 |
936 |
5.40 |
|
|
|
10 |
A' |
915 |
904 |
10.55 |
|
|
|
11 |
A' |
683 |
675 |
85.34 |
|
|
|
12 |
A' |
618 |
610 |
2.37 |
|
|
|
13 |
A' |
506 |
500 |
0.72 |
|
|
|
14 |
A' |
307 |
303 |
2.08 |
|
|
|
15 |
A' |
217 |
215 |
2.44 |
|
|
|
16 |
A' |
104 |
102 |
0.53 |
|
|
|
17 |
A" |
3164 |
3125 |
0.67 |
|
|
|
18 |
A" |
3112 |
3074 |
0.52 |
|
|
|
19 |
A" |
3038 |
3001 |
3.47 |
|
|
|
20 |
A" |
1630 |
1610 |
11.08 |
|
|
|
21 |
A" |
1315 |
1299 |
10.25 |
|
|
|
22 |
A" |
1186 |
1171 |
5.39 |
|
|
|
23 |
A" |
953 |
941 |
22.77 |
|
|
|
24 |
A" |
924 |
913 |
48.53 |
|
|
|
25 |
A" |
910 |
899 |
3.21 |
|
|
|
26 |
A" |
616 |
608 |
5.66 |
|
|
|
27 |
A" |
554 |
547 |
11.25 |
|
|
|
28 |
A" |
474 |
468 |
7.76 |
|
|
|
29 |
A" |
268 |
265 |
8.28 |
|
|
|
30 |
A" |
180 |
178 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19075.1 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 18840.5 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.678 |
|
|
|
2 |
O |
-0.525 |
|
|
|
3 |
C |
-0.362 |
|
|
|
4 |
C |
-0.362 |
|
|
|
5 |
C |
-0.232 |
|
|
|
6 |
C |
-0.232 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.179 |
|
|
|
12 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.922 |
-1.754 |
0.000 |
3.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.921 |
-0.123 |
0.000 |
y |
-0.123 |
-41.965 |
0.000 |
z |
0.000 |
0.000 |
-38.601 |
|
Traceless |
| x | y | z |
x |
-5.638 |
-0.123 |
0.000 |
y |
-0.123 |
0.295 |
0.000 |
z |
0.000 |
0.000 |
5.342 |
|
Polar |
3z2-r2 | 10.685 |
x2-y2 | -3.956 |
xy | -0.123 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.942 |
0.576 |
0.000 |
y |
0.576 |
9.405 |
0.000 |
z |
0.000 |
0.000 |
12.474 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |