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 |
A1 |
3181 |
3043 |
0.37 |
|
|
|
| 2 |
A1 |
2275 |
2176 |
40.70 |
|
|
|
| 3 |
A1 |
1394 |
1333 |
9.46 |
|
|
|
| 4 |
A1 |
994 |
951 |
22.21 |
|
|
|
| 5 |
A1 |
928 |
888 |
30.92 |
|
|
|
| 6 |
A2 |
727 |
695 |
0.00 |
|
|
|
| 7 |
B1 |
780 |
746 |
61.77 |
|
|
|
| 8 |
B1 |
445 |
426 |
24.26 |
|
|
|
| 9 |
B2 |
3278 |
3136 |
0.01 |
|
|
|
| 10 |
B2 |
2298 |
2199 |
113.92 |
|
|
|
| 11 |
B2 |
831 |
795 |
80.30 |
|
|
|
| 12 |
B2 |
467 |
447 |
4.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8798.4 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8416.6 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 |
C |
-0.613 |
|
|
|
| 2 |
Si |
0.391 |
|
|
|
| 3 |
H |
0.175 |
|
|
|
| 4 |
H |
0.175 |
|
|
|
| 5 |
H |
-0.063 |
|
|
|
| 6 |
H |
-0.063 |
|
|
|
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 |
0.671 |
0.671 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.124 |
0.000 |
0.000 |
| y |
0.000 |
-20.490 |
0.000 |
| z |
0.000 |
0.000 |
-20.213 |
|
| Traceless |
| | x | y | z |
| x |
-2.772 |
0.000 |
0.000 |
| y |
0.000 |
1.178 |
0.000 |
| z |
0.000 |
0.000 |
1.594 |
|
| Polar |
| 3z2-r2 | 3.188 |
| x2-y2 | -2.633 |
| 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 |
4.740 |
0.000 |
0.000 |
| y |
0.000 |
4.811 |
0.000 |
| z |
0.000 |
0.000 |
8.757 |
<r2> (average value of r
2) Å
2
| <r2> |
39.975 |
| (<r2>)1/2 |
6.323 |