Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
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 |
3162 |
3012 |
7.17 |
|
|
|
2 |
A1 |
3069 |
2923 |
2.18 |
|
|
|
3 |
A1 |
2224 |
2118 |
98.42 |
|
|
|
4 |
A1 |
1468 |
1399 |
1.40 |
|
|
|
5 |
A1 |
1294 |
1232 |
9.10 |
|
|
|
6 |
A1 |
976 |
930 |
98.49 |
|
|
|
7 |
A1 |
860 |
819 |
34.90 |
|
|
|
8 |
A1 |
658 |
627 |
4.45 |
|
|
|
9 |
A1 |
204 |
194 |
0.48 |
|
|
|
10 |
A2 |
3156 |
3006 |
0.00 |
|
|
|
11 |
A2 |
1463 |
1394 |
0.00 |
|
|
|
12 |
A2 |
902 |
859 |
0.00 |
|
|
|
13 |
A2 |
589 |
561 |
0.00 |
|
|
|
14 |
A2 |
174 |
165 |
0.00 |
|
|
|
15 |
B1 |
3157 |
3007 |
13.40 |
|
|
|
16 |
B1 |
2224 |
2118 |
136.83 |
|
|
|
17 |
B1 |
1476 |
1406 |
5.98 |
|
|
|
18 |
B1 |
884 |
842 |
72.59 |
|
|
|
19 |
B1 |
465 |
443 |
8.38 |
|
|
|
20 |
B1 |
186 |
177 |
0.01 |
|
|
|
21 |
B2 |
3163 |
3012 |
3.97 |
|
|
|
22 |
B2 |
3070 |
2924 |
2.20 |
|
|
|
23 |
B2 |
1463 |
1393 |
1.02 |
|
|
|
24 |
B2 |
1289 |
1227 |
22.87 |
|
|
|
25 |
B2 |
942 |
897 |
226.46 |
|
|
|
26 |
B2 |
729 |
694 |
17.75 |
|
|
|
27 |
B2 |
649 |
618 |
8.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19947.7 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 18998.2 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 M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.211 |
|
|
|
2 |
H |
-0.013 |
|
|
|
3 |
H |
-0.013 |
|
|
|
4 |
C |
-0.529 |
|
|
|
5 |
C |
-0.529 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.148 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.144 |
|
|
|
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 |
-0.754 |
0.754 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.112 |
0.000 |
0.000 |
y |
0.000 |
-28.031 |
0.000 |
z |
0.000 |
0.000 |
-29.566 |
|
Traceless |
| x | y | z |
x |
-0.314 |
0.000 |
0.000 |
y |
0.000 |
1.308 |
0.000 |
z |
0.000 |
0.000 |
-0.994 |
|
Polar |
3z2-r2 | -1.989 |
x2-y2 | -1.081 |
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 |
6.297 |
0.000 |
0.000 |
y |
0.000 |
7.447 |
0.000 |
z |
0.000 |
0.000 |
6.749 |
<r2> (average value of r
2) Å
2
<r2> |
91.326 |
(<r2>)1/2 |
9.556 |