Vibrational Frequencies calculated at TPSSh/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 |
3042 |
2928 |
11.05 |
|
|
|
2 |
A1 |
2250 |
2165 |
78.04 |
|
|
|
3 |
A1 |
1316 |
1267 |
13.30 |
|
|
|
4 |
A1 |
954 |
919 |
241.27 |
|
|
|
5 |
A1 |
692 |
666 |
10.33 |
|
|
|
6 |
A2 |
195 |
187 |
0.00 |
|
|
|
7 |
E |
3125 |
3007 |
12.57 |
|
|
|
7 |
E |
3125 |
3007 |
12.56 |
|
|
|
8 |
E |
2252 |
2168 |
176.38 |
|
|
|
8 |
E |
2252 |
2168 |
176.39 |
|
|
|
9 |
E |
1485 |
1430 |
4.29 |
|
|
|
9 |
E |
1485 |
1430 |
4.29 |
|
|
|
10 |
E |
974 |
937 |
45.67 |
|
|
|
10 |
E |
974 |
937 |
45.68 |
|
|
|
11 |
E |
899 |
865 |
64.85 |
|
|
|
11 |
E |
899 |
865 |
64.86 |
|
|
|
12 |
E |
520 |
501 |
10.20 |
|
|
|
12 |
E |
520 |
501 |
10.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13480.0 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 12974.5 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 TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.708 |
|
|
|
2 |
Si |
0.532 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
H |
-0.117 |
|
|
|
7 |
H |
-0.117 |
|
|
|
8 |
H |
-0.117 |
|
|
|
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 |
-0.743 |
0.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.229 |
0.000 |
0.000 |
y |
0.000 |
5.229 |
0.000 |
z |
0.000 |
0.000 |
6.187 |
<r2> (average value of r
2) Å
2
<r2> |
50.630 |
(<r2>)1/2 |
7.115 |