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 |
3176 |
3039 |
6.17 |
|
|
|
2 |
A |
3163 |
3026 |
0.02 |
|
|
|
3 |
A |
3069 |
2936 |
2.71 |
|
|
|
4 |
A |
1475 |
1411 |
11.83 |
|
|
|
5 |
A |
1461 |
1398 |
10.16 |
|
|
|
6 |
A |
1360 |
1301 |
0.20 |
|
|
|
7 |
A |
990 |
947 |
0.39 |
|
|
|
8 |
A |
987 |
945 |
8.57 |
|
|
|
9 |
A |
716 |
685 |
0.26 |
|
|
|
10 |
A |
478 |
458 |
0.30 |
|
|
|
11 |
A |
262 |
251 |
0.33 |
|
|
|
12 |
A |
187 |
179 |
2.06 |
|
|
|
13 |
A |
151 |
145 |
1.48 |
|
|
|
14 |
A |
62 |
59 |
2.62 |
|
|
|
15 |
B |
3176 |
3038 |
3.42 |
|
|
|
16 |
B |
3163 |
3026 |
5.48 |
|
|
|
17 |
B |
3069 |
2936 |
30.43 |
|
|
|
18 |
B |
1474 |
1410 |
15.89 |
|
|
|
19 |
B |
1461 |
1398 |
13.07 |
|
|
|
20 |
B |
1362 |
1303 |
4.81 |
|
|
|
21 |
B |
989 |
946 |
1.87 |
|
|
|
22 |
B |
982 |
940 |
19.73 |
|
|
|
23 |
B |
715 |
684 |
2.10 |
|
|
|
24 |
B |
460 |
440 |
23.22 |
|
|
|
25 |
B |
274 |
263 |
1.47 |
|
|
|
26 |
B |
177 |
169 |
0.79 |
|
|
|
27 |
B |
95 |
91 |
3.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17467.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16711.2 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 |
-0.055 |
|
|
|
2 |
S |
0.018 |
|
|
|
3 |
S |
0.018 |
|
|
|
4 |
C |
-0.511 |
|
|
|
5 |
C |
-0.511 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
H |
0.177 |
|
|
|
11 |
H |
0.179 |
|
|
|
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 |
-1.376 |
1.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.969 |
6.766 |
0.000 |
y |
6.766 |
-51.914 |
0.000 |
z |
0.000 |
0.000 |
-54.411 |
|
Traceless |
| x | y | z |
x |
4.193 |
6.766 |
0.000 |
y |
6.766 |
-0.224 |
0.000 |
z |
0.000 |
0.000 |
-3.970 |
|
Polar |
3z2-r2 | -7.939 |
x2-y2 | 2.945 |
xy | 6.766 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.973 |
2.216 |
0.000 |
y |
2.216 |
14.958 |
0.000 |
z |
0.000 |
0.000 |
9.519 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |