Vibrational Frequencies calculated at B1B95/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
2237 |
2140 |
0.00 |
|
|
|
2 |
A1g |
917 |
877 |
0.00 |
|
|
|
3 |
A1g |
440 |
421 |
0.00 |
|
|
|
4 |
A1u |
149 |
143 |
0.00 |
|
|
|
5 |
A2u |
2229 |
2132 |
136.29 |
|
|
|
6 |
A2u |
843 |
806 |
513.14 |
|
|
|
7 |
Eg |
2241 |
2144 |
0.00 |
|
|
|
7 |
Eg |
2241 |
2144 |
0.00 |
|
|
|
8 |
Eg |
938 |
898 |
0.00 |
|
|
|
8 |
Eg |
938 |
898 |
0.00 |
|
|
|
9 |
Eg |
634 |
606 |
0.00 |
|
|
|
9 |
Eg |
634 |
606 |
0.00 |
|
|
|
10 |
Eu |
2251 |
2153 |
232.78 |
|
|
|
10 |
Eu |
2251 |
2153 |
232.77 |
|
|
|
11 |
Eu |
952 |
910 |
80.72 |
|
|
|
11 |
Eu |
952 |
910 |
80.73 |
|
|
|
12 |
Eu |
383 |
367 |
23.72 |
|
|
|
12 |
Eu |
383 |
367 |
23.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10805.5 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10336.6 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.219 |
|
|
|
2 |
Si |
0.219 |
|
|
|
3 |
H |
-0.073 |
|
|
|
4 |
H |
-0.073 |
|
|
|
5 |
H |
-0.073 |
|
|
|
6 |
H |
-0.073 |
|
|
|
7 |
H |
-0.073 |
|
|
|
8 |
H |
-0.073 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.128 |
0.000 |
0.000 |
y |
0.000 |
-31.128 |
0.000 |
z |
0.000 |
0.000 |
-32.269 |
|
Traceless |
| x | y | z |
x |
0.571 |
0.000 |
0.000 |
y |
0.000 |
0.571 |
0.000 |
z |
0.000 |
0.000 |
-1.141 |
|
Polar |
3z2-r2 | -2.283 |
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 |
7.209 |
0.000 |
0.000 |
y |
0.000 |
7.209 |
0.000 |
z |
0.000 |
0.000 |
9.763 |
<r2> (average value of r
2) Å
2
<r2> |
86.516 |
(<r2>)1/2 |
9.301 |