Vibrational Frequencies calculated at B3LYPultrafine/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 |
2309 |
2212 |
74.76 |
140.21 |
0.11 |
0.20 |
2 |
A1 |
996 |
955 |
169.54 |
19.02 |
0.61 |
0.76 |
3 |
A1 |
873 |
837 |
41.81 |
5.48 |
0.22 |
0.37 |
4 |
A1 |
317 |
304 |
17.03 |
0.73 |
0.74 |
0.85 |
5 |
A2 |
747 |
715 |
0.00 |
14.19 |
0.75 |
0.86 |
6 |
B1 |
2319 |
2221 |
207.38 |
39.69 |
0.75 |
0.86 |
7 |
B1 |
725 |
695 |
138.36 |
5.20 |
0.75 |
0.86 |
8 |
B2 |
1036 |
993 |
315.71 |
2.26 |
0.75 |
0.86 |
9 |
B2 |
916 |
878 |
0.20 |
9.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5119.6 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4904.5 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.949 |
|
|
|
2 |
F |
-0.374 |
|
|
|
3 |
F |
-0.374 |
|
|
|
4 |
H |
-0.101 |
|
|
|
5 |
H |
-0.101 |
|
|
|
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 |
1.452 |
1.452 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.673 |
0.000 |
0.000 |
y |
0.000 |
-25.686 |
0.000 |
z |
0.000 |
0.000 |
-22.677 |
|
Traceless |
| x | y | z |
x |
1.508 |
0.000 |
0.000 |
y |
0.000 |
-3.011 |
0.000 |
z |
0.000 |
0.000 |
1.502 |
|
Polar |
3z2-r2 | 3.005 |
x2-y2 | 3.013 |
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 |
3.056 |
0.000 |
0.000 |
y |
0.000 |
2.657 |
0.000 |
z |
0.000 |
0.000 |
2.817 |
<r2> (average value of r
2) Å
2
<r2> |
58.431 |
(<r2>)1/2 |
7.644 |