Vibrational Frequencies calculated at HF/aug-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 |
3284 |
2990 |
1.79 |
|
|
|
2 |
A1 |
2368 |
2156 |
47.57 |
|
|
|
3 |
A1 |
1520 |
1383 |
11.69 |
|
|
|
4 |
A1 |
1064 |
968 |
34.95 |
|
|
|
5 |
A1 |
1003 |
913 |
21.13 |
|
|
|
6 |
A2 |
779 |
709 |
0.00 |
|
|
|
7 |
B1 |
882 |
803 |
55.52 |
|
|
|
8 |
B1 |
577 |
526 |
26.74 |
|
|
|
9 |
B2 |
3368 |
3066 |
0.25 |
|
|
|
10 |
B2 |
2375 |
2162 |
105.34 |
|
|
|
11 |
B2 |
887 |
807 |
73.93 |
|
|
|
12 |
B2 |
514 |
468 |
11.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9309.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 8475.2 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.154 |
|
|
|
2 |
Si |
0.315 |
|
|
|
3 |
H |
0.488 |
|
|
|
4 |
H |
0.488 |
|
|
|
5 |
H |
-0.069 |
|
|
|
6 |
H |
-0.069 |
|
|
|
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 |
1.121 |
1.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.322 |
0.000 |
0.000 |
y |
0.000 |
-20.942 |
0.000 |
z |
0.000 |
0.000 |
-20.602 |
|
Traceless |
| x | y | z |
x |
-2.551 |
0.000 |
0.000 |
y |
0.000 |
1.020 |
0.000 |
z |
0.000 |
0.000 |
1.530 |
|
Polar |
3z2-r2 | 3.061 |
x2-y2 | -2.380 |
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 |
6.325 |
0.000 |
0.000 |
y |
0.000 |
5.761 |
0.000 |
z |
0.000 |
0.000 |
8.928 |
<r2> (average value of r
2) Å
2
<r2> |
39.810 |
(<r2>)1/2 |
6.310 |