Vibrational Frequencies calculated at wB97X-D/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 |
3207 |
3207 |
4.80 |
|
|
|
2 |
A1 |
1544 |
1544 |
1.81 |
|
|
|
3 |
A1 |
1171 |
1171 |
1.81 |
|
|
|
4 |
A1 |
1099 |
1099 |
4.64 |
|
|
|
5 |
A1 |
615 |
615 |
25.88 |
|
|
|
6 |
A2 |
3297 |
3297 |
0.00 |
|
|
|
7 |
A2 |
1239 |
1239 |
0.00 |
|
|
|
8 |
A2 |
913 |
913 |
0.00 |
|
|
|
9 |
B1 |
3314 |
3314 |
4.06 |
|
|
|
10 |
B1 |
944 |
944 |
4.51 |
|
|
|
11 |
B1 |
880 |
880 |
1.78 |
|
|
|
12 |
B2 |
3201 |
3201 |
6.08 |
|
|
|
13 |
B2 |
1519 |
1519 |
6.71 |
|
|
|
14 |
B2 |
1136 |
1136 |
45.91 |
|
|
|
15 |
B2 |
631 |
631 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12355.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12355.5 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 wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.093 |
|
|
|
2 |
C |
-0.485 |
|
|
|
3 |
C |
-0.485 |
|
|
|
4 |
H |
0.219 |
|
|
|
5 |
H |
0.219 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.219 |
|
|
|
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 |
-2.557 |
2.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.086 |
0.000 |
0.000 |
y |
0.000 |
-24.158 |
0.000 |
z |
0.000 |
0.000 |
-26.597 |
|
Traceless |
| x | y | z |
x |
-0.708 |
0.000 |
0.000 |
y |
0.000 |
2.183 |
0.000 |
z |
0.000 |
0.000 |
-1.475 |
|
Polar |
3z2-r2 | -2.949 |
x2-y2 | -1.928 |
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 |
3.707 |
0.000 |
0.000 |
y |
0.000 |
4.783 |
0.000 |
z |
0.000 |
0.000 |
6.668 |
<r2> (average value of r
2) Å
2
<r2> |
58.938 |
(<r2>)1/2 |
7.677 |