Vibrational Frequencies calculated at BLYP/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' |
3091 |
3067 |
6.16 |
106.43 |
0.69 |
0.82 |
2 |
A' |
3082 |
3058 |
17.56 |
105.67 |
0.75 |
0.86 |
3 |
A' |
2980 |
2957 |
7.71 |
223.38 |
0.00 |
0.00 |
4 |
A' |
1455 |
1444 |
15.37 |
2.83 |
0.75 |
0.85 |
5 |
A' |
1432 |
1421 |
2.41 |
27.09 |
0.71 |
0.83 |
6 |
A' |
1303 |
1293 |
3.68 |
1.18 |
0.29 |
0.46 |
7 |
A' |
1053 |
1045 |
97.35 |
7.39 |
0.34 |
0.51 |
8 |
A' |
987 |
980 |
19.57 |
7.55 |
0.65 |
0.79 |
9 |
A' |
922 |
915 |
10.72 |
10.02 |
0.71 |
0.83 |
10 |
A' |
570 |
565 |
13.37 |
25.77 |
0.11 |
0.21 |
11 |
A' |
343 |
341 |
5.52 |
2.09 |
0.26 |
0.41 |
12 |
A' |
269 |
267 |
0.51 |
1.99 |
0.71 |
0.83 |
13 |
A' |
214 |
213 |
0.42 |
0.07 |
0.47 |
0.64 |
14 |
A" |
3091 |
3067 |
4.76 |
38.46 |
0.75 |
0.86 |
15 |
A" |
3078 |
3054 |
0.32 |
9.49 |
0.75 |
0.86 |
16 |
A" |
2978 |
2955 |
4.84 |
0.28 |
0.75 |
0.86 |
17 |
A" |
1437 |
1426 |
0.29 |
32.82 |
0.75 |
0.86 |
18 |
A" |
1420 |
1409 |
7.26 |
4.24 |
0.75 |
0.86 |
19 |
A" |
1279 |
1269 |
0.00 |
1.75 |
0.75 |
0.86 |
20 |
A" |
895 |
888 |
4.58 |
6.67 |
0.75 |
0.86 |
21 |
A" |
859 |
853 |
1.65 |
1.37 |
0.75 |
0.86 |
22 |
A" |
596 |
591 |
22.99 |
15.50 |
0.75 |
0.86 |
23 |
A" |
279 |
276 |
4.95 |
4.03 |
0.75 |
0.86 |
24 |
A" |
169 |
167 |
0.00 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16891.0 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16761.0 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.687 |
|
|
|
2 |
O |
-0.574 |
|
|
|
3 |
C |
-0.459 |
|
|
|
4 |
C |
-0.459 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
H |
0.120 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.239 |
-2.919 |
0.000 |
3.678 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.602 |
2.145 |
0.000 |
y |
2.145 |
-33.915 |
0.000 |
z |
0.000 |
0.000 |
-28.785 |
|
Traceless |
| x | y | z |
x |
-3.252 |
2.145 |
0.000 |
y |
2.145 |
-2.222 |
0.000 |
z |
0.000 |
0.000 |
5.474 |
|
Polar |
3z2-r2 | 10.947 |
x2-y2 | -0.687 |
xy | 2.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.861 |
-0.945 |
0.000 |
y |
-0.945 |
6.726 |
0.000 |
z |
0.000 |
0.000 |
7.389 |
<r2> (average value of r
2) Å
2
<r2> |
106.269 |
(<r2>)1/2 |
10.309 |