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 |
A1 |
3185 |
3041 |
30.28 |
166.11 |
0.12 |
0.21 |
2 |
A1 |
1872 |
1787 |
376.46 |
6.69 |
0.33 |
0.49 |
3 |
A1 |
1374 |
1312 |
1.21 |
18.67 |
0.55 |
0.71 |
4 |
A1 |
875 |
835 |
17.01 |
30.61 |
0.23 |
0.37 |
5 |
B1 |
717 |
684 |
77.51 |
0.66 |
0.75 |
0.86 |
6 |
B1 |
440 |
420 |
2.85 |
1.37 |
0.75 |
0.86 |
7 |
B2 |
3274 |
3125 |
5.78 |
97.05 |
0.75 |
0.86 |
8 |
B2 |
928 |
886 |
0.01 |
0.33 |
0.75 |
0.86 |
9 |
B2 |
371 |
354 |
1.59 |
0.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6517.7 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 6222.4 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 |
C |
-0.570 |
|
|
|
2 |
C |
0.323 |
|
|
|
3 |
S |
-0.139 |
|
|
|
4 |
H |
0.193 |
|
|
|
5 |
H |
0.193 |
|
|
|
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 |
-1.289 |
1.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.812 |
0.000 |
0.000 |
y |
0.000 |
-22.980 |
0.000 |
z |
0.000 |
0.000 |
-21.044 |
|
Traceless |
| x | y | z |
x |
-4.800 |
0.000 |
0.000 |
y |
0.000 |
0.947 |
0.000 |
z |
0.000 |
0.000 |
3.853 |
|
Polar |
3z2-r2 | 7.705 |
x2-y2 | -3.831 |
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 |
3.181 |
0.000 |
0.000 |
y |
0.000 |
3.752 |
0.000 |
z |
0.000 |
0.000 |
10.345 |
<r2> (average value of r
2) Å
2
<r2> |
66.299 |
(<r2>)1/2 |
8.142 |