Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
3149 |
3018 |
12.04 |
|
|
|
2 |
A1 |
3058 |
2930 |
3.49 |
|
|
|
3 |
A1 |
2207 |
2115 |
135.83 |
|
|
|
4 |
A1 |
1474 |
1413 |
2.55 |
|
|
|
5 |
A1 |
1308 |
1254 |
12.25 |
|
|
|
6 |
A1 |
963 |
923 |
104.38 |
|
|
|
7 |
A1 |
875 |
839 |
37.28 |
|
|
|
8 |
A1 |
650 |
623 |
3.70 |
|
|
|
9 |
A1 |
204 |
196 |
0.36 |
|
|
|
10 |
A2 |
3145 |
3015 |
0.00 |
|
|
|
11 |
A2 |
1465 |
1404 |
0.00 |
|
|
|
12 |
A2 |
898 |
861 |
0.00 |
|
|
|
13 |
A2 |
587 |
563 |
0.00 |
|
|
|
14 |
A2 |
151 |
145 |
0.00 |
|
|
|
15 |
B1 |
3147 |
3016 |
20.08 |
|
|
|
16 |
B1 |
2206 |
2114 |
193.44 |
|
|
|
17 |
B1 |
1478 |
1417 |
8.63 |
|
|
|
18 |
B1 |
896 |
859 |
84.35 |
|
|
|
19 |
B1 |
461 |
441 |
9.14 |
|
|
|
20 |
B1 |
168 |
161 |
0.00 |
|
|
|
21 |
B2 |
3149 |
3018 |
5.55 |
|
|
|
22 |
B2 |
3058 |
2930 |
5.89 |
|
|
|
23 |
B2 |
1467 |
1406 |
1.71 |
|
|
|
24 |
B2 |
1302 |
1247 |
30.79 |
|
|
|
25 |
B2 |
930 |
891 |
235.34 |
|
|
|
26 |
B2 |
724 |
694 |
12.43 |
|
|
|
27 |
B2 |
649 |
622 |
10.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19884.3 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 19057.1 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.568 |
|
|
|
2 |
H |
-0.111 |
|
|
|
3 |
H |
-0.111 |
|
|
|
4 |
C |
-0.616 |
|
|
|
5 |
C |
-0.616 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.146 |
|
|
|
9 |
H |
0.146 |
|
|
|
10 |
H |
0.146 |
|
|
|
11 |
H |
0.146 |
|
|
|
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 |
-0.833 |
0.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.057 |
0.000 |
0.000 |
y |
0.000 |
-27.760 |
0.000 |
z |
0.000 |
0.000 |
-29.500 |
|
Traceless |
| x | y | z |
x |
-0.427 |
0.000 |
0.000 |
y |
0.000 |
1.518 |
0.000 |
z |
0.000 |
0.000 |
-1.091 |
|
Polar |
3z2-r2 | -2.183 |
x2-y2 | -1.297 |
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 |
6.057 |
0.000 |
0.000 |
y |
0.000 |
7.144 |
0.000 |
z |
0.000 |
0.000 |
6.512 |
<r2> (average value of r
2) Å
2
<r2> |
92.421 |
(<r2>)1/2 |
9.614 |