Vibrational Frequencies calculated at B3PW91/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3118 |
3002 |
15.49 |
|
|
|
| 2 |
A1 |
3038 |
2925 |
5.43 |
|
|
|
| 3 |
A1 |
2194 |
2112 |
122.77 |
|
|
|
| 4 |
A1 |
1483 |
1427 |
5.51 |
|
|
|
| 5 |
A1 |
1317 |
1268 |
15.23 |
|
|
|
| 6 |
A1 |
962 |
926 |
109.85 |
|
|
|
| 7 |
A1 |
876 |
844 |
36.30 |
|
|
|
| 8 |
A1 |
655 |
631 |
4.07 |
|
|
|
| 9 |
A1 |
205 |
197 |
0.74 |
|
|
|
| 10 |
A2 |
3114 |
2998 |
0.00 |
|
|
|
| 11 |
A2 |
1474 |
1419 |
0.00 |
|
|
|
| 12 |
A2 |
899 |
865 |
0.00 |
|
|
|
| 13 |
A2 |
592 |
570 |
0.00 |
|
|
|
| 14 |
A2 |
147 |
141 |
0.00 |
|
|
|
| 15 |
B1 |
3116 |
3000 |
26.34 |
|
|
|
| 16 |
B1 |
2190 |
2109 |
166.07 |
|
|
|
| 17 |
B1 |
1488 |
1432 |
14.37 |
|
|
|
| 18 |
B1 |
898 |
864 |
84.32 |
|
|
|
| 19 |
B1 |
461 |
444 |
11.77 |
|
|
|
| 20 |
B1 |
166 |
160 |
0.00 |
|
|
|
| 21 |
B2 |
3118 |
3002 |
8.32 |
|
|
|
| 22 |
B2 |
3038 |
2924 |
9.68 |
|
|
|
| 23 |
B2 |
1475 |
1420 |
3.13 |
|
|
|
| 24 |
B2 |
1309 |
1260 |
39.22 |
|
|
|
| 25 |
B2 |
928 |
894 |
245.65 |
|
|
|
| 26 |
B2 |
727 |
700 |
13.34 |
|
|
|
| 27 |
B2 |
652 |
628 |
13.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19819.4 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 19080.1 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 B3PW91/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.710 |
|
|
|
| 2 |
H |
-0.084 |
|
|
|
| 3 |
H |
-0.084 |
|
|
|
| 4 |
C |
-0.995 |
|
|
|
| 5 |
C |
-0.995 |
|
|
|
| 6 |
H |
0.245 |
|
|
|
| 7 |
H |
0.245 |
|
|
|
| 8 |
H |
0.240 |
|
|
|
| 9 |
H |
0.240 |
|
|
|
| 10 |
H |
0.240 |
|
|
|
| 11 |
H |
0.240 |
|
|
|
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 |
-0.778 |
0.778 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.532 |
0.000 |
0.000 |
| y |
0.000 |
-28.632 |
0.000 |
| z |
0.000 |
0.000 |
-30.115 |
|
| Traceless |
| | x | y | z |
| x |
-0.159 |
0.000 |
0.000 |
| y |
0.000 |
1.191 |
0.000 |
| z |
0.000 |
0.000 |
-1.033 |
|
| Polar |
| 3z2-r2 | -2.065 |
| x2-y2 | -0.900 |
| 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 |
6.616 |
0.000 |
0.000 |
| y |
0.000 |
7.582 |
0.000 |
| z |
0.000 |
0.000 |
7.050 |
<r2> (average value of r
2) Å
2
| <r2> |
92.569 |
| (<r2>)1/2 |
9.621 |