Vibrational Frequencies calculated at TPSSh/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 |
3123 |
3006 |
19.29 |
|
|
|
| 2 |
A1 |
3041 |
2927 |
8.29 |
|
|
|
| 3 |
A1 |
2238 |
2154 |
144.27 |
|
|
|
| 4 |
A1 |
1488 |
1432 |
3.41 |
|
|
|
| 5 |
A1 |
1318 |
1269 |
10.49 |
|
|
|
| 6 |
A1 |
974 |
937 |
110.75 |
|
|
|
| 7 |
A1 |
875 |
842 |
31.18 |
|
|
|
| 8 |
A1 |
646 |
622 |
4.70 |
|
|
|
| 9 |
A1 |
201 |
194 |
0.79 |
|
|
|
| 10 |
A2 |
3119 |
3002 |
0.00 |
|
|
|
| 11 |
A2 |
1479 |
1423 |
0.00 |
|
|
|
| 12 |
A2 |
901 |
867 |
0.00 |
|
|
|
| 13 |
A2 |
581 |
560 |
0.00 |
|
|
|
| 14 |
A2 |
151 |
145 |
0.00 |
|
|
|
| 15 |
B1 |
3120 |
3003 |
31.96 |
|
|
|
| 16 |
B1 |
2237 |
2153 |
200.00 |
|
|
|
| 17 |
B1 |
1492 |
1436 |
10.52 |
|
|
|
| 18 |
B1 |
897 |
863 |
71.96 |
|
|
|
| 19 |
B1 |
456 |
439 |
13.03 |
|
|
|
| 20 |
B1 |
168 |
161 |
0.00 |
|
|
|
| 21 |
B2 |
3123 |
3006 |
10.28 |
|
|
|
| 22 |
B2 |
3040 |
2926 |
16.07 |
|
|
|
| 23 |
B2 |
1481 |
1425 |
2.13 |
|
|
|
| 24 |
B2 |
1311 |
1262 |
25.48 |
|
|
|
| 25 |
B2 |
930 |
895 |
249.57 |
|
|
|
| 26 |
B2 |
718 |
691 |
16.51 |
|
|
|
| 27 |
B2 |
645 |
621 |
15.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19875.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 19129.9 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 TPSSh/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.654 |
|
|
|
| 2 |
H |
-0.128 |
|
|
|
| 3 |
H |
-0.128 |
|
|
|
| 4 |
C |
-0.712 |
|
|
|
| 5 |
C |
-0.712 |
|
|
|
| 6 |
H |
0.174 |
|
|
|
| 7 |
H |
0.174 |
|
|
|
| 8 |
H |
0.169 |
|
|
|
| 9 |
H |
0.169 |
|
|
|
| 10 |
H |
0.169 |
|
|
|
| 11 |
H |
0.169 |
|
|
|
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 |
-0.732 |
0.732 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.754 |
0.000 |
0.000 |
| y |
0.000 |
8.083 |
0.000 |
| z |
0.000 |
0.000 |
7.296 |
<r2> (average value of r
2) Å
2
| <r2> |
93.136 |
| (<r2>)1/2 |
9.651 |