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' |
3200 |
3045 |
2.59 |
106.58 |
0.70 |
0.82 |
2 |
A' |
3192 |
3037 |
8.73 |
101.71 |
0.75 |
0.86 |
3 |
A' |
3080 |
2931 |
5.52 |
218.36 |
0.00 |
0.00 |
4 |
A' |
1493 |
1421 |
23.51 |
2.81 |
0.74 |
0.85 |
5 |
A' |
1469 |
1398 |
3.77 |
24.94 |
0.73 |
0.84 |
6 |
A' |
1364 |
1298 |
11.43 |
0.59 |
0.63 |
0.77 |
7 |
A' |
1133 |
1078 |
123.21 |
7.18 |
0.42 |
0.59 |
8 |
A' |
1040 |
990 |
24.18 |
5.94 |
0.61 |
0.76 |
9 |
A' |
976 |
929 |
9.65 |
7.30 |
0.74 |
0.85 |
10 |
A' |
668 |
636 |
9.24 |
24.85 |
0.12 |
0.21 |
11 |
A' |
367 |
349 |
7.73 |
1.29 |
0.28 |
0.43 |
12 |
A' |
288 |
274 |
0.69 |
1.56 |
0.71 |
0.83 |
13 |
A' |
234 |
223 |
0.50 |
0.07 |
0.55 |
0.71 |
14 |
A" |
3200 |
3045 |
1.43 |
39.49 |
0.75 |
0.86 |
15 |
A" |
3189 |
3034 |
0.05 |
7.94 |
0.75 |
0.86 |
16 |
A" |
3079 |
2930 |
3.26 |
0.08 |
0.75 |
0.86 |
17 |
A" |
1473 |
1402 |
0.61 |
30.38 |
0.75 |
0.86 |
18 |
A" |
1454 |
1384 |
11.30 |
3.80 |
0.75 |
0.86 |
19 |
A" |
1340 |
1275 |
3.37 |
1.26 |
0.75 |
0.86 |
20 |
A" |
945 |
899 |
7.85 |
5.68 |
0.75 |
0.86 |
21 |
A" |
903 |
859 |
3.02 |
0.87 |
0.75 |
0.86 |
22 |
A" |
697 |
663 |
20.15 |
14.58 |
0.75 |
0.86 |
23 |
A" |
304 |
289 |
7.74 |
3.17 |
0.75 |
0.86 |
24 |
A" |
182 |
173 |
0.00 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17635.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 16779.7 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 |
0.772 |
|
|
|
2 |
O |
-0.639 |
|
|
|
3 |
C |
-0.594 |
|
|
|
4 |
C |
-0.594 |
|
|
|
5 |
H |
0.160 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.187 |
|
|
|
8 |
H |
0.187 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.445 |
-3.160 |
0.000 |
3.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.632 |
2.259 |
0.000 |
y |
2.259 |
-33.666 |
0.000 |
z |
0.000 |
0.000 |
-28.162 |
|
Traceless |
| x | y | z |
x |
-3.718 |
2.259 |
0.000 |
y |
2.259 |
-2.269 |
0.000 |
z |
0.000 |
0.000 |
5.987 |
|
Polar |
3z2-r2 | 11.974 |
x2-y2 | -0.966 |
xy | 2.259 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.631 |
-0.810 |
0.000 |
y |
-0.810 |
6.266 |
0.000 |
z |
0.000 |
0.000 |
6.911 |
<r2> (average value of r
2) Å
2
<r2> |
102.087 |
(<r2>)1/2 |
10.104 |