Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3273 |
3131 |
1.25 |
|
|
|
2 |
A |
3229 |
3089 |
0.99 |
|
|
|
3 |
A |
3101 |
2967 |
2.40 |
|
|
|
4 |
A |
1638 |
1567 |
1.62 |
|
|
|
5 |
A |
1458 |
1395 |
5.79 |
|
|
|
6 |
A |
1285 |
1229 |
38.33 |
|
|
|
7 |
A |
1212 |
1160 |
87.67 |
|
|
|
8 |
A |
1157 |
1107 |
137.31 |
|
|
|
9 |
A |
1046 |
1001 |
2.76 |
|
|
|
10 |
A |
982 |
939 |
4.55 |
|
|
|
11 |
A |
850 |
813 |
3.22 |
|
|
|
12 |
A |
743 |
711 |
51.79 |
|
|
|
13 |
A |
629 |
602 |
31.96 |
|
|
|
14 |
A |
425 |
407 |
22.63 |
|
|
|
15 |
A |
410 |
392 |
15.26 |
|
|
|
16 |
A |
3173 |
3036 |
0.30 |
|
|
|
17 |
A |
1354 |
1295 |
235.09 |
|
|
|
18 |
A |
1089 |
1042 |
1.42 |
|
|
|
19 |
A |
944 |
903 |
1.56 |
|
|
|
20 |
A |
922 |
882 |
2.30 |
|
|
|
21 |
A |
722 |
691 |
72.90 |
|
|
|
22 |
A |
431 |
412 |
1.31 |
|
|
|
23 |
A |
265 |
254 |
0.34 |
|
|
|
24 |
A |
211 |
202 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15274.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14613.2 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.948 |
|
|
|
2 |
O |
-0.483 |
|
|
|
3 |
O |
-0.483 |
|
|
|
4 |
C |
-0.163 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
C |
-0.167 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
C |
-0.348 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.253 |
-4.740 |
0.000 |
5.248 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.162 |
-2.988 |
0.000 |
y |
-2.988 |
-40.405 |
0.000 |
z |
0.000 |
0.000 |
-48.055 |
|
Traceless |
| x | y | z |
x |
7.068 |
-2.988 |
0.000 |
y |
-2.988 |
2.203 |
0.000 |
z |
0.000 |
0.000 |
-9.271 |
|
Polar |
3z2-r2 | -18.542 |
x2-y2 | 3.243 |
xy | -2.988 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.434 |
0.207 |
0.000 |
y |
0.207 |
8.998 |
0.000 |
z |
0.000 |
0.000 |
6.191 |
<r2> (average value of r
2) Å
2
<r2> |
147.822 |
(<r2>)1/2 |
12.158 |