Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
3196 |
3041 |
28.28 |
170.77 |
0.12 |
0.21 |
2 |
A1 |
1871 |
1780 |
377.04 |
6.33 |
0.25 |
0.39 |
3 |
A1 |
1384 |
1317 |
0.76 |
18.63 |
0.56 |
0.72 |
4 |
A1 |
876 |
833 |
18.25 |
29.55 |
0.28 |
0.43 |
5 |
B1 |
723 |
688 |
94.42 |
0.67 |
0.75 |
0.86 |
6 |
B1 |
430 |
409 |
2.04 |
1.69 |
0.75 |
0.86 |
7 |
B2 |
3285 |
3126 |
5.32 |
105.23 |
0.75 |
0.86 |
8 |
B2 |
934 |
889 |
0.24 |
0.65 |
0.75 |
0.86 |
9 |
B2 |
362 |
345 |
1.64 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6530.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6213.8 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.423 |
|
|
|
2 |
C |
0.076 |
|
|
|
3 |
S |
-0.022 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.184 |
|
|
|
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 |
-1.386 |
1.386 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.961 |
0.000 |
0.000 |
y |
0.000 |
-22.936 |
0.000 |
z |
0.000 |
0.000 |
-21.198 |
|
Traceless |
| x | y | z |
x |
-4.894 |
0.000 |
0.000 |
y |
0.000 |
1.143 |
0.000 |
z |
0.000 |
0.000 |
3.751 |
|
Polar |
3z2-r2 | 7.502 |
x2-y2 | -4.024 |
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 |
2.461 |
0.000 |
0.000 |
y |
0.000 |
3.234 |
0.000 |
z |
0.000 |
0.000 |
10.245 |
<r2> (average value of r
2) Å
2
<r2> |
66.705 |
(<r2>)1/2 |
8.167 |