Vibrational Frequencies calculated at B1B95/6-31G
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 |
2220 |
2117 |
44.68 |
223.10 |
0.04 |
0.07 |
2 |
A1 |
986 |
940 |
201.94 |
21.57 |
0.64 |
0.78 |
3 |
A1 |
801 |
764 |
26.12 |
7.27 |
0.38 |
0.55 |
4 |
E |
2243 |
2139 |
180.74 |
71.25 |
0.75 |
0.86 |
4 |
E |
2243 |
2139 |
180.80 |
71.22 |
0.75 |
0.86 |
5 |
E |
909 |
867 |
82.57 |
36.16 |
0.75 |
0.86 |
5 |
E |
909 |
867 |
82.58 |
36.17 |
0.75 |
0.86 |
6 |
E |
694 |
661 |
56.29 |
16.92 |
0.75 |
0.86 |
6 |
E |
694 |
661 |
56.28 |
16.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5848.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5577.7 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.837 |
|
|
|
2 |
F |
-0.481 |
|
|
|
3 |
H |
-0.119 |
|
|
|
4 |
H |
-0.119 |
|
|
|
5 |
H |
-0.119 |
|
|
|
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 |
2.361 |
2.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.673 |
0.000 |
0.000 |
y |
0.000 |
-19.673 |
0.000 |
z |
0.000 |
0.000 |
-21.708 |
|
Traceless |
| x | y | z |
x |
1.018 |
0.000 |
0.000 |
y |
0.000 |
1.018 |
0.000 |
z |
0.000 |
0.000 |
-2.035 |
|
Polar |
3z2-r2 | -4.071 |
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 |
3.165 |
0.000 |
0.000 |
y |
0.000 |
3.165 |
-0.000 |
z |
0.000 |
-0.000 |
2.872 |
<r2> (average value of r
2) Å
2
<r2> |
37.977 |
(<r2>)1/2 |
6.163 |