Vibrational Frequencies calculated at wB97X-D/cc-pCVDZ
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' |
3178 |
3178 |
5.09 |
|
|
|
2 |
A' |
3073 |
3073 |
23.91 |
|
|
|
3 |
A' |
2765 |
2765 |
6.62 |
|
|
|
4 |
A' |
1472 |
1472 |
8.23 |
|
|
|
5 |
A' |
1346 |
1346 |
6.25 |
|
|
|
6 |
A' |
1094 |
1094 |
12.62 |
|
|
|
7 |
A' |
800 |
800 |
0.48 |
|
|
|
8 |
A' |
727 |
727 |
2.56 |
|
|
|
9 |
A" |
3182 |
3182 |
7.52 |
|
|
|
10 |
A" |
1456 |
1456 |
5.62 |
|
|
|
11 |
A" |
972 |
972 |
5.66 |
|
|
|
12 |
A" |
264 |
264 |
18.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10163.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10163.6 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 wB97X-D/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.197 |
|
|
|
2 |
S |
-0.137 |
|
|
|
3 |
H |
0.087 |
|
|
|
4 |
H |
0.086 |
|
|
|
5 |
H |
0.080 |
|
|
|
6 |
H |
0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.848 |
1.363 |
0.000 |
1.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.875 |
-1.353 |
0.000 |
y |
-1.353 |
-20.054 |
0.000 |
z |
0.000 |
0.000 |
-22.160 |
|
Traceless |
| x | y | z |
x |
2.232 |
-1.353 |
0.000 |
y |
-1.353 |
0.463 |
0.000 |
z |
0.000 |
0.000 |
-2.696 |
|
Polar |
3z2-r2 | -5.391 |
x2-y2 | 1.179 |
xy | -1.353 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.010 |
-0.275 |
0.000 |
y |
-0.275 |
5.040 |
0.000 |
z |
0.000 |
0.000 |
2.919 |
<r2> (average value of r
2) Å
2
<r2> |
40.436 |
(<r2>)1/2 |
6.359 |