Vibrational Frequencies calculated at HF/CEP-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 |
3276 |
2942 |
54.92 |
|
|
|
2 |
A1 |
3200 |
2874 |
15.60 |
|
|
|
3 |
A1 |
2283 |
2050 |
157.01 |
|
|
|
4 |
A1 |
1598 |
1435 |
3.41 |
|
|
|
5 |
A1 |
1432 |
1286 |
11.74 |
|
|
|
6 |
A1 |
1031 |
926 |
141.83 |
|
|
|
7 |
A1 |
927 |
832 |
26.44 |
|
|
|
8 |
A1 |
677 |
608 |
5.69 |
|
|
|
9 |
A1 |
215 |
193 |
1.79 |
|
|
|
10 |
A2 |
3272 |
2938 |
0.00 |
|
|
|
11 |
A2 |
1590 |
1428 |
0.00 |
|
|
|
12 |
A2 |
957 |
859 |
0.00 |
|
|
|
13 |
A2 |
622 |
558 |
0.00 |
|
|
|
14 |
A2 |
150 |
135 |
0.00 |
|
|
|
15 |
B1 |
3275 |
2941 |
83.78 |
|
|
|
16 |
B1 |
2272 |
2040 |
234.51 |
|
|
|
17 |
B1 |
1600 |
1437 |
9.36 |
|
|
|
18 |
B1 |
950 |
853 |
78.39 |
|
|
|
19 |
B1 |
487 |
438 |
18.44 |
|
|
|
20 |
B1 |
172 |
154 |
0.01 |
|
|
|
21 |
B2 |
3276 |
2942 |
26.94 |
|
|
|
22 |
B2 |
3199 |
2873 |
31.79 |
|
|
|
23 |
B2 |
1593 |
1430 |
1.81 |
|
|
|
24 |
B2 |
1427 |
1282 |
30.76 |
|
|
|
25 |
B2 |
1000 |
898 |
270.38 |
|
|
|
26 |
B2 |
751 |
675 |
14.48 |
|
|
|
27 |
B2 |
690 |
619 |
16.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20960.1 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18822.2 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.102 |
|
|
|
2 |
H |
-0.036 |
|
|
|
3 |
H |
-0.036 |
|
|
|
4 |
C |
-0.427 |
|
|
|
5 |
C |
-0.427 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.135 |
|
|
|
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 |
-0.488 |
0.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.987 |
0.000 |
0.000 |
y |
0.000 |
-28.133 |
0.000 |
z |
0.000 |
0.000 |
-28.752 |
|
Traceless |
| x | y | z |
x |
0.455 |
0.000 |
0.000 |
y |
0.000 |
0.237 |
0.000 |
z |
0.000 |
0.000 |
-0.691 |
|
Polar |
3z2-r2 | -1.383 |
x2-y2 | 0.146 |
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 |
5.465 |
0.000 |
0.000 |
y |
0.000 |
6.469 |
0.000 |
z |
0.000 |
0.000 |
5.994 |
<r2> (average value of r
2) Å
2
<r2> |
78.697 |
(<r2>)1/2 |
8.871 |