Vibrational Frequencies calculated at B1B95/cc-pVDZ
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 |
2283 |
2195 |
48.53 |
180.22 |
0.11 |
0.20 |
2 |
A1 |
953 |
916 |
138.29 |
12.26 |
0.65 |
0.78 |
3 |
A1 |
853 |
820 |
44.54 |
5.09 |
0.24 |
0.38 |
4 |
A1 |
298 |
286 |
19.54 |
0.82 |
0.74 |
0.85 |
5 |
A2 |
716 |
689 |
0.00 |
16.31 |
0.75 |
0.86 |
6 |
B1 |
2303 |
2214 |
136.11 |
39.26 |
0.75 |
0.86 |
7 |
B1 |
693 |
666 |
128.68 |
6.50 |
0.75 |
0.86 |
8 |
B2 |
990 |
952 |
270.04 |
0.70 |
0.75 |
0.86 |
9 |
B2 |
881 |
847 |
1.95 |
8.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4985.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4791.8 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.808 |
|
|
|
2 |
F |
-0.321 |
|
|
|
3 |
F |
-0.321 |
|
|
|
4 |
H |
-0.084 |
|
|
|
5 |
H |
-0.084 |
|
|
|
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 |
1.807 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.573 |
0.000 |
0.000 |
y |
0.000 |
-26.324 |
0.000 |
z |
0.000 |
0.000 |
-22.696 |
|
Traceless |
| x | y | z |
x |
1.938 |
0.000 |
0.000 |
y |
0.000 |
-3.690 |
0.000 |
z |
0.000 |
0.000 |
1.752 |
|
Polar |
3z2-r2 | 3.504 |
x2-y2 | 3.752 |
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 |
3.365 |
0.000 |
0.000 |
y |
0.000 |
2.880 |
0.000 |
z |
0.000 |
0.000 |
3.018 |
<r2> (average value of r
2) Å
2
<r2> |
59.878 |
(<r2>)1/2 |
7.738 |