Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3053 |
2931 |
5.54 |
|
|
|
2 |
A1 |
2237 |
2148 |
76.57 |
|
|
|
3 |
A1 |
1334 |
1281 |
13.34 |
|
|
|
4 |
A1 |
950 |
912 |
226.82 |
|
|
|
5 |
A1 |
689 |
662 |
7.94 |
|
|
|
6 |
A2 |
195 |
187 |
0.00 |
|
|
|
7 |
E |
3129 |
3005 |
10.57 |
|
|
|
7 |
E |
3129 |
3005 |
10.57 |
|
|
|
8 |
E |
2241 |
2152 |
182.52 |
|
|
|
8 |
E |
2241 |
2152 |
182.54 |
|
|
|
9 |
E |
1498 |
1438 |
3.29 |
|
|
|
9 |
E |
1498 |
1438 |
3.29 |
|
|
|
10 |
E |
961 |
923 |
46.65 |
|
|
|
10 |
E |
961 |
923 |
46.65 |
|
|
|
11 |
E |
905 |
869 |
69.68 |
|
|
|
11 |
E |
905 |
869 |
69.67 |
|
|
|
12 |
E |
521 |
501 |
9.14 |
|
|
|
12 |
E |
521 |
501 |
9.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13482.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12947.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.662 |
-0.321 |
-0.788 |
-0.469 |
2 |
Si |
0.369 |
0.541 |
2.723 |
0.683 |
3 |
H |
0.172 |
0.077 |
0.034 |
0.112 |
4 |
H |
0.172 |
0.077 |
0.034 |
0.110 |
5 |
H |
0.172 |
0.077 |
0.034 |
0.110 |
6 |
H |
-0.074 |
-0.151 |
-0.678 |
-0.182 |
7 |
H |
-0.074 |
-0.151 |
-0.678 |
-0.182 |
8 |
H |
-0.074 |
-0.151 |
-0.678 |
-0.182 |
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 |
-0.818 |
0.818 |
CHELPG |
0.000 |
-0.001 |
-0.788 |
0.788 |
AIM |
0.000 |
0.000 |
-0.674 |
0.674 |
ESP |
-0.006 |
0.000 |
-0.785 |
0.785 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.798 |
0.000 |
0.000 |
y |
0.000 |
-22.798 |
0.000 |
z |
0.000 |
0.000 |
-22.886 |
|
Traceless |
| x | y | z |
x |
0.044 |
0.000 |
0.000 |
y |
0.000 |
0.044 |
0.000 |
z |
0.000 |
0.000 |
-0.088 |
|
Polar |
3z2-r2 | -0.176 |
x2-y2 | 0.000 |
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 |
4.672 |
0.000 |
0.000 |
y |
0.000 |
4.672 |
0.000 |
z |
0.000 |
0.000 |
5.365 |
<r2> (average value of r
2) Å
2
<r2> |
50.485 |
(<r2>)1/2 |
7.105 |