Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
3144 |
3044 |
0.93 |
|
|
|
2 |
A1 |
2273 |
2201 |
31.26 |
|
|
|
3 |
A1 |
1405 |
1361 |
6.76 |
|
|
|
4 |
A1 |
995 |
964 |
20.28 |
|
|
|
5 |
A1 |
934 |
904 |
26.20 |
|
|
|
6 |
A2 |
734 |
711 |
0.00 |
|
|
|
7 |
B1 |
782 |
757 |
39.51 |
|
|
|
8 |
B1 |
439 |
425 |
16.94 |
|
|
|
9 |
B2 |
3231 |
3129 |
0.24 |
|
|
|
10 |
B2 |
2294 |
2222 |
81.42 |
|
|
|
11 |
B2 |
830 |
804 |
59.23 |
|
|
|
12 |
B2 |
470 |
455 |
6.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8765.2 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 8487.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.406 |
|
|
|
2 |
Si |
0.246 |
|
|
|
3 |
H |
0.118 |
|
|
|
4 |
H |
0.118 |
|
|
|
5 |
H |
-0.038 |
|
|
|
6 |
H |
-0.038 |
|
|
|
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 |
0.629 |
0.629 |
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 |
4.855 |
0.000 |
0.000 |
y |
0.000 |
5.463 |
0.000 |
z |
0.000 |
0.000 |
8.536 |
<r2> (average value of r
2) Å
2
<r2> |
39.884 |
(<r2>)1/2 |
6.315 |