Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
2213 |
2108 |
3.81 |
253.15 |
0.08 |
0.15 |
2 |
A1 |
757 |
721 |
59.12 |
1.54 |
0.10 |
0.18 |
3 |
E |
2249 |
2142 |
123.30 |
83.15 |
0.75 |
0.86 |
3 |
E |
2249 |
2142 |
123.23 |
83.18 |
0.75 |
0.86 |
4 |
E |
929 |
885 |
57.40 |
25.49 |
0.75 |
0.86 |
4 |
E |
929 |
885 |
57.42 |
25.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4662.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 4441.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.094 |
|
|
|
2 |
H |
-0.031 |
|
|
|
3 |
H |
-0.031 |
|
|
|
4 |
H |
-0.031 |
|
|
|
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 |
0.052 |
0.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.769 |
0.000 |
0.000 |
y |
0.000 |
-15.769 |
0.000 |
z |
0.000 |
0.000 |
-16.122 |
|
Traceless |
| x | y | z |
x |
0.177 |
0.000 |
0.000 |
y |
0.000 |
0.177 |
0.000 |
z |
0.000 |
0.000 |
-0.353 |
|
Polar |
3z2-r2 | -0.706 |
x2-y2 | 0.000 |
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 |
4.294 |
0.000 |
0.000 |
y |
0.000 |
4.296 |
-0.000 |
z |
0.000 |
-0.000 |
2.998 |
<r2> (average value of r
2) Å
2
<r2> |
16.522 |
(<r2>)1/2 |
4.065 |