Vibrational Frequencies calculated at PBE1PBE/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3164 |
3007 |
10.62 |
|
|
|
| 2 |
A1 |
3074 |
2922 |
3.03 |
|
|
|
| 3 |
A1 |
2228 |
2117 |
139.73 |
|
|
|
| 4 |
A1 |
1495 |
1421 |
3.52 |
|
|
|
| 5 |
A1 |
1328 |
1262 |
14.67 |
|
|
|
| 6 |
A1 |
961 |
913 |
110.00 |
|
|
|
| 7 |
A1 |
882 |
838 |
35.72 |
|
|
|
| 8 |
A1 |
657 |
625 |
3.31 |
|
|
|
| 9 |
A1 |
202 |
192 |
0.38 |
|
|
|
| 10 |
A2 |
3160 |
3003 |
0.00 |
|
|
|
| 11 |
A2 |
1485 |
1411 |
0.00 |
|
|
|
| 12 |
A2 |
902 |
857 |
0.00 |
|
|
|
| 13 |
A2 |
586 |
557 |
0.00 |
|
|
|
| 14 |
A2 |
152 |
144 |
0.00 |
|
|
|
| 15 |
B1 |
3162 |
3005 |
17.99 |
|
|
|
| 16 |
B1 |
2228 |
2117 |
202.15 |
|
|
|
| 17 |
B1 |
1499 |
1424 |
10.95 |
|
|
|
| 18 |
B1 |
903 |
858 |
88.62 |
|
|
|
| 19 |
B1 |
457 |
434 |
9.32 |
|
|
|
| 20 |
B1 |
168 |
160 |
0.00 |
|
|
|
| 21 |
B2 |
3165 |
3007 |
4.93 |
|
|
|
| 22 |
B2 |
3075 |
2922 |
4.84 |
|
|
|
| 23 |
B2 |
1488 |
1414 |
2.36 |
|
|
|
| 24 |
B2 |
1321 |
1256 |
36.31 |
|
|
|
| 25 |
B2 |
932 |
886 |
237.94 |
|
|
|
| 26 |
B2 |
731 |
694 |
10.22 |
|
|
|
| 27 |
B2 |
648 |
616 |
11.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20025.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19030.3 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 PBE1PBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.515 |
|
|
|
| 2 |
H |
-0.082 |
|
|
|
| 3 |
H |
-0.082 |
|
|
|
| 4 |
C |
-0.759 |
|
|
|
| 5 |
C |
-0.759 |
|
|
|
| 6 |
H |
0.198 |
|
|
|
| 7 |
H |
0.198 |
|
|
|
| 8 |
H |
0.193 |
|
|
|
| 9 |
H |
0.193 |
|
|
|
| 10 |
H |
0.193 |
|
|
|
| 11 |
H |
0.193 |
|
|
|
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 |
-0.842 |
0.842 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.141 |
0.000 |
0.000 |
| y |
0.000 |
-27.858 |
0.000 |
| z |
0.000 |
0.000 |
-29.593 |
|
| Traceless |
| | x | y | z |
| x |
-0.415 |
0.000 |
0.000 |
| y |
0.000 |
1.509 |
0.000 |
| z |
0.000 |
0.000 |
-1.094 |
|
| Polar |
| 3z2-r2 | -2.188 |
| x2-y2 | -1.283 |
| 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 |
5.963 |
0.000 |
0.000 |
| y |
0.000 |
6.989 |
0.000 |
| z |
0.000 |
0.000 |
6.400 |
<r2> (average value of r
2) Å
2
| <r2> |
92.327 |
| (<r2>)1/2 |
9.609 |