Vibrational Frequencies calculated at B1B95/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 |
2262 |
2165 |
30.25 |
267.07 |
0.04 |
0.07 |
2 |
A1 |
983 |
941 |
197.63 |
3.34 |
0.73 |
0.84 |
3 |
A1 |
877 |
840 |
55.68 |
4.68 |
0.40 |
0.57 |
4 |
E |
2271 |
2173 |
139.49 |
57.44 |
0.75 |
0.86 |
4 |
E |
2271 |
2173 |
139.58 |
57.43 |
0.75 |
0.86 |
5 |
E |
955 |
914 |
84.08 |
10.73 |
0.75 |
0.86 |
5 |
E |
955 |
914 |
84.11 |
10.72 |
0.75 |
0.86 |
6 |
E |
720 |
689 |
55.33 |
8.99 |
0.75 |
0.86 |
6 |
E |
720 |
689 |
55.32 |
8.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6006.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5749.2 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.387 |
|
|
|
2 |
F |
-0.288 |
|
|
|
3 |
H |
-0.033 |
|
|
|
4 |
H |
-0.033 |
|
|
|
5 |
H |
-0.033 |
|
|
|
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 |
1.285 |
1.285 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.694 |
0.000 |
0.000 |
y |
0.000 |
-19.694 |
0.000 |
z |
0.000 |
0.000 |
-20.741 |
|
Traceless |
| x | y | z |
x |
0.523 |
0.000 |
0.000 |
y |
0.000 |
0.523 |
0.000 |
z |
0.000 |
0.000 |
-1.046 |
|
Polar |
3z2-r2 | -2.093 |
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 |
4.044 |
0.000 |
0.000 |
y |
0.000 |
4.045 |
0.000 |
z |
0.000 |
0.000 |
3.519 |
<r2> (average value of r
2) Å
2
<r2> |
35.740 |
(<r2>)1/2 |
5.978 |