Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
2328 |
2227 |
65.06 |
186.36 |
0.10 |
0.18 |
2 |
A1 |
984 |
941 |
144.59 |
12.01 |
0.72 |
0.84 |
3 |
A1 |
856 |
819 |
76.69 |
6.72 |
0.14 |
0.25 |
4 |
A1 |
305 |
291 |
19.72 |
0.85 |
0.75 |
0.86 |
5 |
A2 |
725 |
693 |
0.00 |
16.50 |
0.75 |
0.86 |
6 |
B1 |
2344 |
2242 |
164.57 |
38.85 |
0.75 |
0.86 |
7 |
B1 |
706 |
676 |
129.57 |
5.02 |
0.75 |
0.86 |
8 |
B2 |
977 |
935 |
353.23 |
1.11 |
0.75 |
0.86 |
9 |
B2 |
894 |
855 |
0.05 |
11.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5059.1 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 4839.6 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.907 |
|
|
|
2 |
F |
-0.355 |
|
|
|
3 |
F |
-0.355 |
|
|
|
4 |
H |
-0.099 |
|
|
|
5 |
H |
-0.099 |
|
|
|
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 |
1.859 |
1.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.897 |
0.000 |
0.000 |
y |
0.000 |
-26.737 |
0.000 |
z |
0.000 |
0.000 |
-23.058 |
|
Traceless |
| x | y | z |
x |
2.001 |
0.000 |
0.000 |
y |
0.000 |
-3.759 |
0.000 |
z |
0.000 |
0.000 |
1.758 |
|
Polar |
3z2-r2 | 3.517 |
x2-y2 | 3.840 |
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 |
3.549 |
0.000 |
0.000 |
y |
0.000 |
3.126 |
0.000 |
z |
0.000 |
0.000 |
3.249 |
<r2> (average value of r
2) Å
2
<r2> |
58.895 |
(<r2>)1/2 |
7.674 |