Vibrational Frequencies calculated at B3LYP/SDD
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 |
3048 |
2930 |
17.34 |
|
|
|
2 |
A1 |
2178 |
2094 |
65.86 |
|
|
|
3 |
A1 |
1362 |
1309 |
24.05 |
|
|
|
4 |
A1 |
924 |
889 |
220.12 |
|
|
|
5 |
A1 |
689 |
663 |
4.43 |
|
|
|
6 |
A2 |
170 |
163 |
0.00 |
|
|
|
7 |
E |
3145 |
3023 |
19.29 |
|
|
|
7 |
E |
3145 |
3023 |
19.29 |
|
|
|
8 |
E |
2182 |
2098 |
132.38 |
|
|
|
8 |
E |
2182 |
2098 |
132.38 |
|
|
|
9 |
E |
1500 |
1442 |
9.08 |
|
|
|
9 |
E |
1500 |
1442 |
9.08 |
|
|
|
10 |
E |
963 |
925 |
10.83 |
|
|
|
10 |
E |
963 |
925 |
10.83 |
|
|
|
11 |
E |
939 |
903 |
102.45 |
|
|
|
11 |
E |
939 |
903 |
102.45 |
|
|
|
12 |
E |
537 |
516 |
13.18 |
|
|
|
12 |
E |
537 |
516 |
13.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13451.8 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12931.2 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.998 |
|
|
|
2 |
Si |
0.614 |
|
|
|
3 |
H |
0.234 |
|
|
|
4 |
H |
0.234 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
-0.106 |
|
|
|
7 |
H |
-0.106 |
|
|
|
8 |
H |
-0.106 |
|
|
|
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 |
-0.662 |
0.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.237 |
0.000 |
0.000 |
y |
0.000 |
-23.237 |
0.000 |
z |
0.000 |
0.000 |
-23.456 |
|
Traceless |
| x | y | z |
x |
0.110 |
0.000 |
0.000 |
y |
0.000 |
0.110 |
0.000 |
z |
0.000 |
0.000 |
-0.219 |
|
Polar |
3z2-r2 | -0.439 |
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 |
4.753 |
0.000 |
0.000 |
y |
0.000 |
4.753 |
0.000 |
z |
0.000 |
0.000 |
5.648 |
<r2> (average value of r
2) Å
2
<r2> |
51.304 |
(<r2>)1/2 |
7.163 |