Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3964 |
3964 |
99.93 |
77.74 |
0.28 |
0.44 |
2 |
A' |
2330 |
2330 |
102.83 |
136.16 |
0.21 |
0.35 |
3 |
A' |
2284 |
2284 |
104.83 |
188.37 |
0.10 |
0.18 |
4 |
A' |
1031 |
1031 |
239.95 |
16.47 |
0.73 |
0.84 |
5 |
A' |
984 |
984 |
109.57 |
21.81 |
0.75 |
0.86 |
6 |
A' |
903 |
903 |
13.32 |
10.04 |
0.59 |
0.74 |
7 |
A' |
827 |
827 |
200.55 |
8.74 |
0.47 |
0.64 |
8 |
A' |
677 |
677 |
99.85 |
5.96 |
0.74 |
0.85 |
9 |
A" |
2275 |
2275 |
189.39 |
80.86 |
0.75 |
0.86 |
10 |
A" |
960 |
960 |
95.18 |
24.36 |
0.75 |
0.86 |
11 |
A" |
738 |
738 |
91.25 |
14.54 |
0.75 |
0.86 |
12 |
A" |
146 |
146 |
129.25 |
2.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8559.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8559.4 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 M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.814 |
|
|
|
2 |
O |
-0.656 |
|
|
|
3 |
H |
-0.138 |
|
|
|
4 |
H |
-0.160 |
|
|
|
5 |
H |
-0.160 |
|
|
|
6 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.479 |
-0.090 |
0.000 |
1.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.947 |
-3.184 |
0.000 |
y |
-3.184 |
-20.353 |
0.000 |
z |
0.000 |
0.000 |
-21.807 |
|
Traceless |
| x | y | z |
x |
1.132 |
-3.184 |
0.000 |
y |
-3.184 |
0.524 |
0.000 |
z |
0.000 |
0.000 |
-1.657 |
|
Polar |
3z2-r2 | -3.314 |
x2-y2 | 0.405 |
xy | -3.184 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.062 |
-0.084 |
0.000 |
y |
-0.084 |
3.778 |
0.000 |
z |
0.000 |
0.000 |
3.834 |
<r2> (average value of r
2) Å
2
<r2> |
39.208 |
(<r2>)1/2 |
6.262 |