Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3174 |
3021 |
0.72 |
|
|
|
2 |
A1 |
3079 |
2930 |
34.32 |
|
|
|
3 |
A1 |
1444 |
1374 |
15.68 |
|
|
|
4 |
A1 |
934 |
889 |
15.23 |
|
|
|
5 |
A1 |
670 |
638 |
3.63 |
|
|
|
6 |
A1 |
405 |
386 |
0.00 |
|
|
|
7 |
A1 |
294 |
279 |
1.93 |
|
|
|
8 |
A2 |
1216 |
1157 |
0.00 |
|
|
|
9 |
A2 |
1127 |
1073 |
0.00 |
|
|
|
10 |
A2 |
764 |
727 |
0.00 |
|
|
|
11 |
E |
3176 |
3022 |
0.16 |
|
|
|
11 |
E |
3176 |
3022 |
0.16 |
|
|
|
12 |
E |
3085 |
2937 |
4.13 |
|
|
|
12 |
E |
3085 |
2937 |
4.13 |
|
|
|
13 |
E |
1426 |
1357 |
7.88 |
|
|
|
13 |
E |
1426 |
1357 |
7.88 |
|
|
|
14 |
E |
1273 |
1211 |
14.87 |
|
|
|
14 |
E |
1273 |
1211 |
14.86 |
|
|
|
15 |
E |
1214 |
1155 |
18.12 |
|
|
|
15 |
E |
1214 |
1155 |
18.12 |
|
|
|
16 |
E |
805 |
766 |
0.62 |
|
|
|
16 |
E |
805 |
766 |
0.62 |
|
|
|
17 |
E |
755 |
718 |
32.04 |
|
|
|
17 |
E |
755 |
718 |
32.04 |
|
|
|
18 |
E |
679 |
647 |
1.98 |
|
|
|
18 |
E |
679 |
647 |
1.98 |
|
|
|
19 |
E |
283 |
270 |
1.67 |
|
|
|
19 |
E |
283 |
269 |
1.67 |
|
|
|
20 |
E |
182 |
173 |
0.00 |
|
|
|
20 |
E |
182 |
173 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19429.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 18492.6 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.643 |
|
|
|
2 |
C |
-0.643 |
|
|
|
3 |
C |
-0.643 |
|
|
|
4 |
S |
0.176 |
|
|
|
5 |
S |
0.176 |
|
|
|
6 |
S |
0.176 |
|
|
|
7 |
H |
0.231 |
|
|
|
8 |
H |
0.231 |
|
|
|
9 |
H |
0.231 |
|
|
|
10 |
H |
0.236 |
|
|
|
11 |
H |
0.236 |
|
|
|
12 |
H |
0.236 |
|
|
|
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 |
2.321 |
2.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.153 |
0.000 |
0.000 |
y |
0.000 |
-58.153 |
0.000 |
z |
0.000 |
0.000 |
-59.832 |
|
Traceless |
| x | y | z |
x |
0.839 |
0.000 |
0.000 |
y |
0.000 |
0.839 |
0.000 |
z |
0.000 |
0.000 |
-1.678 |
|
Polar |
3z2-r2 | -3.357 |
x2-y2 | 0.000 |
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 |
14.481 |
0.000 |
0.000 |
y |
0.000 |
14.481 |
-0.000 |
z |
0.000 |
-0.000 |
10.332 |
<r2> (average value of r
2) Å
2
<r2> |
274.846 |
(<r2>)1/2 |
16.578 |