Vibrational Frequencies calculated at mPW1PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3237 |
3090 |
0.43 |
|
|
|
2 |
A1 |
3119 |
2977 |
0.44 |
|
|
|
3 |
A1 |
1506 |
1438 |
5.97 |
|
|
|
4 |
A1 |
1399 |
1335 |
14.11 |
|
|
|
5 |
A1 |
1073 |
1025 |
63.85 |
|
|
|
6 |
A1 |
921 |
879 |
29.00 |
|
|
|
7 |
A1 |
588 |
561 |
16.46 |
|
|
|
8 |
A1 |
406 |
388 |
18.10 |
|
|
|
9 |
A1 |
245 |
233 |
2.16 |
|
|
|
10 |
A2 |
3238 |
3091 |
0.00 |
|
|
|
11 |
A2 |
1506 |
1438 |
0.00 |
|
|
|
12 |
A2 |
957 |
914 |
0.00 |
|
|
|
13 |
A2 |
204 |
194 |
0.00 |
|
|
|
14 |
A2 |
138 |
132 |
0.00 |
|
|
|
15 |
B1 |
3242 |
3095 |
0.01 |
|
|
|
16 |
B1 |
1523 |
1453 |
37.04 |
|
|
|
17 |
B1 |
1166 |
1113 |
75.73 |
|
|
|
18 |
B1 |
981 |
936 |
0.10 |
|
|
|
19 |
B1 |
283 |
271 |
1.41 |
|
|
|
20 |
B1 |
174 |
166 |
0.45 |
|
|
|
21 |
B2 |
3235 |
3089 |
1.47 |
|
|
|
22 |
B2 |
3117 |
2975 |
0.70 |
|
|
|
23 |
B2 |
1493 |
1425 |
18.67 |
|
|
|
24 |
B2 |
1375 |
1312 |
9.53 |
|
|
|
25 |
B2 |
970 |
926 |
27.44 |
|
|
|
26 |
B2 |
658 |
628 |
62.06 |
|
|
|
27 |
B2 |
324 |
309 |
29.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18538.5 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 17696.8 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.398 |
|
|
|
2 |
O |
-0.584 |
|
|
|
3 |
O |
-0.584 |
|
|
|
4 |
C |
-0.966 |
|
|
|
5 |
C |
-0.966 |
|
|
|
6 |
H |
0.303 |
|
|
|
7 |
H |
0.303 |
|
|
|
8 |
H |
0.274 |
|
|
|
9 |
H |
0.274 |
|
|
|
10 |
H |
0.274 |
|
|
|
11 |
H |
0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-5.247 |
5.247 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.415 |
0.000 |
0.000 |
y |
0.000 |
-32.256 |
0.000 |
z |
0.000 |
0.000 |
-39.636 |
|
Traceless |
| x | y | z |
x |
-8.469 |
0.000 |
0.000 |
y |
0.000 |
9.769 |
0.000 |
z |
0.000 |
0.000 |
-1.300 |
|
Polar |
3z2-r2 | -2.600 |
x2-y2 | -12.158 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.464 |
0.000 |
0.000 |
y |
0.000 |
6.776 |
0.000 |
z |
0.000 |
0.000 |
6.564 |
<r2> (average value of r
2) Å
2
<r2> |
139.671 |
(<r2>)1/2 |
11.818 |