Vibrational Frequencies calculated at PBEPBE/3-21G
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 |
3073 |
3045 |
10.55 |
|
|
|
2 |
A1 |
2986 |
2959 |
3.70 |
|
|
|
3 |
A1 |
2102 |
2083 |
111.49 |
|
|
|
4 |
A1 |
1493 |
1479 |
6.05 |
|
|
|
5 |
A1 |
1320 |
1308 |
12.57 |
|
|
|
6 |
A1 |
915 |
907 |
125.59 |
|
|
|
7 |
A1 |
906 |
898 |
2.56 |
|
|
|
8 |
A1 |
632 |
626 |
2.24 |
|
|
|
9 |
A1 |
190 |
189 |
0.47 |
|
|
|
10 |
A2 |
3071 |
3043 |
0.00 |
|
|
|
11 |
A2 |
1484 |
1470 |
0.00 |
|
|
|
12 |
A2 |
901 |
892 |
0.00 |
|
|
|
13 |
A2 |
591 |
586 |
0.00 |
|
|
|
14 |
A2 |
147 |
146 |
0.00 |
|
|
|
15 |
B1 |
3072 |
3044 |
17.72 |
|
|
|
16 |
B1 |
2109 |
2090 |
155.58 |
|
|
|
17 |
B1 |
1497 |
1483 |
14.39 |
|
|
|
18 |
B1 |
913 |
905 |
84.26 |
|
|
|
19 |
B1 |
437 |
433 |
9.34 |
|
|
|
20 |
B1 |
159 |
158 |
0.00 |
|
|
|
21 |
B2 |
3073 |
3045 |
4.55 |
|
|
|
22 |
B2 |
2987 |
2959 |
6.92 |
|
|
|
23 |
B2 |
1485 |
1472 |
3.99 |
|
|
|
24 |
B2 |
1312 |
1300 |
28.12 |
|
|
|
25 |
B2 |
900 |
891 |
190.26 |
|
|
|
26 |
B2 |
712 |
706 |
11.08 |
|
|
|
27 |
B2 |
659 |
653 |
24.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19561.6 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19383.6 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.770 |
|
|
|
2 |
H |
-0.102 |
|
|
|
3 |
H |
-0.102 |
|
|
|
4 |
C |
-0.946 |
|
|
|
5 |
C |
-0.946 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.219 |
|
|
|
9 |
H |
0.219 |
|
|
|
10 |
H |
0.219 |
|
|
|
11 |
H |
0.219 |
|
|
|
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 |
-0.781 |
0.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.728 |
0.000 |
0.000 |
y |
0.000 |
-28.435 |
0.000 |
z |
0.000 |
0.000 |
-30.071 |
|
Traceless |
| x | y | z |
x |
-0.475 |
0.000 |
0.000 |
y |
0.000 |
1.465 |
0.000 |
z |
0.000 |
0.000 |
-0.989 |
|
Polar |
3z2-r2 | -1.979 |
x2-y2 | -1.293 |
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 |
5.887 |
0.000 |
0.000 |
y |
0.000 |
7.005 |
0.000 |
z |
0.000 |
0.000 |
6.330 |
<r2> (average value of r
2) Å
2
<r2> |
95.411 |
(<r2>)1/2 |
9.768 |