Vibrational Frequencies calculated at wB97X-D/CEP-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 |
A' |
3941 |
3941 |
56.23 |
88.44 |
0.29 |
0.45 |
2 |
A' |
2270 |
2270 |
127.18 |
103.73 |
0.36 |
0.53 |
3 |
A' |
2217 |
2217 |
102.68 |
157.40 |
0.10 |
0.18 |
4 |
A' |
992 |
992 |
175.98 |
12.13 |
0.73 |
0.84 |
5 |
A' |
965 |
965 |
98.27 |
10.83 |
0.75 |
0.86 |
6 |
A' |
900 |
900 |
97.61 |
11.58 |
0.75 |
0.86 |
7 |
A' |
851 |
851 |
139.46 |
7.47 |
0.53 |
0.70 |
8 |
A' |
674 |
674 |
71.17 |
4.37 |
0.62 |
0.76 |
9 |
A" |
2215 |
2215 |
220.00 |
81.39 |
0.75 |
0.86 |
10 |
A" |
941 |
941 |
76.01 |
16.03 |
0.75 |
0.86 |
11 |
A" |
720 |
720 |
73.03 |
9.30 |
0.75 |
0.86 |
12 |
A" |
204 |
204 |
133.77 |
2.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8444.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8444.3 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.165 |
|
|
|
2 |
O |
-0.572 |
|
|
|
3 |
H |
0.017 |
|
|
|
4 |
H |
-0.003 |
|
|
|
5 |
H |
-0.003 |
|
|
|
6 |
H |
0.396 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.542 |
-0.273 |
0.000 |
1.566 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.142 |
-3.217 |
0.000 |
y |
-3.217 |
-19.083 |
0.000 |
z |
0.000 |
0.000 |
-20.201 |
|
Traceless |
| x | y | z |
x |
1.501 |
-3.217 |
0.000 |
y |
-3.217 |
0.088 |
0.000 |
z |
0.000 |
0.000 |
-1.588 |
|
Polar |
3z2-r2 | -3.176 |
x2-y2 | 0.942 |
xy | -3.217 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.477 |
-0.108 |
0.000 |
y |
-0.108 |
3.574 |
0.000 |
z |
0.000 |
0.000 |
3.233 |
<r2> (average value of r
2) Å
2
<r2> |
33.247 |
(<r2>)1/2 |
5.766 |