Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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' |
3276 |
3128 |
0.14 |
|
|
|
2 |
A' |
3215 |
3070 |
4.88 |
|
|
|
3 |
A' |
3175 |
3031 |
1.42 |
|
|
|
4 |
A' |
1691 |
1614 |
1.81 |
|
|
|
5 |
A' |
1403 |
1340 |
13.88 |
|
|
|
6 |
A' |
1273 |
1216 |
0.39 |
|
|
|
7 |
A' |
1146 |
1094 |
80.74 |
|
|
|
8 |
A' |
1010 |
964 |
35.15 |
|
|
|
9 |
A' |
998 |
953 |
4.61 |
|
|
|
10 |
A' |
974 |
930 |
16.31 |
|
|
|
11 |
A' |
716 |
683 |
57.23 |
|
|
|
12 |
A' |
643 |
614 |
2.94 |
|
|
|
13 |
A' |
496 |
473 |
0.73 |
|
|
|
14 |
A' |
304 |
290 |
1.12 |
|
|
|
15 |
A' |
202 |
193 |
2.15 |
|
|
|
16 |
A' |
93 |
89 |
0.42 |
|
|
|
17 |
A" |
3276 |
3128 |
0.35 |
|
|
|
18 |
A" |
3211 |
3066 |
2.88 |
|
|
|
19 |
A" |
3174 |
3030 |
3.42 |
|
|
|
20 |
A" |
1681 |
1604 |
3.30 |
|
|
|
21 |
A" |
1398 |
1335 |
6.01 |
|
|
|
22 |
A" |
1255 |
1198 |
8.79 |
|
|
|
23 |
A" |
1005 |
960 |
15.19 |
|
|
|
24 |
A" |
977 |
933 |
30.45 |
|
|
|
25 |
A" |
970 |
927 |
0.62 |
|
|
|
26 |
A" |
656 |
626 |
7.75 |
|
|
|
27 |
A" |
569 |
543 |
3.07 |
|
|
|
28 |
A" |
484 |
462 |
10.11 |
|
|
|
29 |
A" |
250 |
239 |
4.48 |
|
|
|
30 |
A" |
171 |
163 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19845.5 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 18946.5 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.360 |
|
|
|
2 |
O |
-0.378 |
|
|
|
3 |
C |
-0.152 |
|
|
|
4 |
C |
-0.152 |
|
|
|
5 |
C |
-0.342 |
|
|
|
6 |
C |
-0.342 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.160 |
|
|
|
10 |
H |
0.160 |
|
|
|
11 |
H |
0.187 |
|
|
|
12 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.768 |
-1.639 |
0.000 |
3.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.237 |
0.261 |
0.000 |
y |
0.261 |
-41.261 |
0.000 |
z |
0.000 |
0.000 |
-36.555 |
|
Traceless |
| x | y | z |
x |
-5.330 |
0.261 |
0.000 |
y |
0.261 |
-0.864 |
0.000 |
z |
0.000 |
0.000 |
6.194 |
|
Polar |
3z2-r2 | 12.388 |
x2-y2 | -2.977 |
xy | 0.261 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.484 |
0.793 |
0.000 |
y |
0.793 |
8.480 |
0.000 |
z |
0.000 |
0.000 |
12.622 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |