Vibrational Frequencies calculated at B3LYP/6-31+G**
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 |
3049 |
0.89 |
|
|
|
2 |
A1 |
2272 |
2190 |
40.32 |
|
|
|
3 |
A1 |
1404 |
1354 |
8.44 |
|
|
|
4 |
A1 |
990 |
955 |
34.05 |
|
|
|
5 |
A1 |
938 |
905 |
21.17 |
|
|
|
6 |
A2 |
728 |
702 |
0.00 |
|
|
|
7 |
B1 |
783 |
755 |
60.45 |
|
|
|
8 |
B1 |
444 |
428 |
23.44 |
|
|
|
9 |
B2 |
3253 |
3136 |
0.24 |
|
|
|
10 |
B2 |
2296 |
2214 |
117.82 |
|
|
|
11 |
B2 |
843 |
812 |
80.63 |
|
|
|
12 |
B2 |
481 |
464 |
5.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8796.7 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 8481.7 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.612 |
|
|
|
2 |
Si |
0.432 |
|
|
|
3 |
H |
0.161 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
-0.071 |
|
|
|
6 |
H |
-0.071 |
|
|
|
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 |
0.716 |
0.716 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.359 |
0.000 |
0.000 |
y |
0.000 |
-20.732 |
0.000 |
z |
0.000 |
0.000 |
-20.514 |
|
Traceless |
| x | y | z |
x |
-2.736 |
0.000 |
0.000 |
y |
0.000 |
1.204 |
0.000 |
z |
0.000 |
0.000 |
1.532 |
|
Polar |
3z2-r2 | 3.063 |
x2-y2 | -2.627 |
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 |
4.937 |
0.000 |
0.000 |
y |
0.000 |
4.809 |
0.000 |
z |
0.000 |
0.000 |
8.898 |
<r2> (average value of r
2) Å
2
<r2> |
40.264 |
(<r2>)1/2 |
6.345 |