Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
3171 |
3031 |
27.72 |
176.72 |
0.13 |
0.23 |
2 |
A1 |
1854 |
1772 |
450.99 |
17.64 |
0.19 |
0.33 |
3 |
A1 |
1383 |
1322 |
0.46 |
15.75 |
0.59 |
0.74 |
4 |
A1 |
875 |
836 |
17.58 |
32.39 |
0.24 |
0.39 |
5 |
B1 |
747 |
714 |
84.24 |
2.62 |
0.75 |
0.86 |
6 |
B1 |
432 |
413 |
5.62 |
0.32 |
0.75 |
0.86 |
7 |
B2 |
3260 |
3117 |
4.49 |
94.01 |
0.75 |
0.86 |
8 |
B2 |
938 |
897 |
0.04 |
0.40 |
0.75 |
0.86 |
9 |
B2 |
367 |
351 |
2.05 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6512.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6226.4 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.338 |
|
|
|
2 |
C |
0.073 |
|
|
|
3 |
S |
-0.027 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.146 |
|
|
|
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 |
-1.213 |
1.213 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.234 |
0.000 |
0.000 |
y |
0.000 |
-23.268 |
0.000 |
z |
0.000 |
0.000 |
-21.316 |
|
Traceless |
| x | y | z |
x |
-4.942 |
0.000 |
0.000 |
y |
0.000 |
1.007 |
0.000 |
z |
0.000 |
0.000 |
3.935 |
|
Polar |
3z2-r2 | 7.870 |
x2-y2 | -3.967 |
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 |
3.527 |
0.000 |
0.000 |
y |
0.000 |
3.904 |
0.000 |
z |
0.000 |
0.000 |
10.970 |
<r2> (average value of r
2) Å
2
<r2> |
66.425 |
(<r2>)1/2 |
8.150 |