Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3160 |
3029 |
0.89 |
|
|
|
2 |
A1 |
2264 |
2170 |
36.02 |
|
|
|
3 |
A1 |
1409 |
1351 |
10.42 |
|
|
|
4 |
A1 |
1004 |
963 |
16.18 |
|
|
|
5 |
A1 |
930 |
891 |
37.04 |
|
|
|
6 |
A2 |
731 |
701 |
0.00 |
|
|
|
7 |
B1 |
773 |
741 |
57.38 |
|
|
|
8 |
B1 |
440 |
422 |
31.87 |
|
|
|
9 |
B2 |
3252 |
3117 |
0.65 |
|
|
|
10 |
B2 |
2284 |
2190 |
95.49 |
|
|
|
11 |
B2 |
837 |
802 |
80.67 |
|
|
|
12 |
B2 |
471 |
452 |
5.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8777.0 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8413.6 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.804 |
|
|
|
2 |
Si |
0.404 |
|
|
|
3 |
H |
0.240 |
|
|
|
4 |
H |
0.240 |
|
|
|
5 |
H |
-0.040 |
|
|
|
6 |
H |
-0.040 |
|
|
|
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 |
0.548 |
0.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.886 |
0.000 |
0.000 |
y |
0.000 |
-20.432 |
0.000 |
z |
0.000 |
0.000 |
-20.062 |
|
Traceless |
| x | y | z |
x |
-2.639 |
0.000 |
0.000 |
y |
0.000 |
1.042 |
0.000 |
z |
0.000 |
0.000 |
1.597 |
|
Polar |
3z2-r2 | 3.194 |
x2-y2 | -2.454 |
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 |
3.471 |
0.000 |
0.000 |
y |
0.000 |
4.824 |
0.000 |
z |
0.000 |
0.000 |
8.101 |
<r2> (average value of r
2) Å
2
<r2> |
39.774 |
(<r2>)1/2 |
6.307 |