Vibrational Frequencies calculated at B3PW91/TZVP
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 |
2280 |
2199 |
52.56 |
187.84 |
0.11 |
0.19 |
2 |
A1 |
961 |
927 |
127.98 |
13.12 |
0.69 |
0.82 |
3 |
A1 |
838 |
808 |
79.94 |
5.20 |
0.18 |
0.30 |
4 |
A1 |
301 |
290 |
19.23 |
1.15 |
0.73 |
0.85 |
5 |
A2 |
710 |
685 |
0.00 |
18.34 |
0.75 |
0.86 |
6 |
B1 |
2298 |
2216 |
139.30 |
41.98 |
0.75 |
0.86 |
7 |
B1 |
697 |
672 |
134.95 |
5.88 |
0.75 |
0.86 |
8 |
B2 |
952 |
918 |
326.61 |
1.58 |
0.75 |
0.86 |
9 |
B2 |
876 |
845 |
1.35 |
10.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4956.4 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 4779.4 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.833 |
|
|
|
2 |
F |
-0.320 |
|
|
|
3 |
F |
-0.320 |
|
|
|
4 |
H |
-0.096 |
|
|
|
5 |
H |
-0.096 |
|
|
|
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 |
1.828 |
1.828 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.781 |
0.000 |
0.000 |
y |
0.000 |
-26.773 |
0.000 |
z |
0.000 |
0.000 |
-23.051 |
|
Traceless |
| x | y | z |
x |
2.131 |
0.000 |
0.000 |
y |
0.000 |
-3.856 |
0.000 |
z |
0.000 |
0.000 |
1.726 |
|
Polar |
3z2-r2 | 3.451 |
x2-y2 | 3.991 |
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 |
3.506 |
0.000 |
0.000 |
y |
0.000 |
3.037 |
0.000 |
z |
0.000 |
0.000 |
3.203 |
<r2> (average value of r
2) Å
2
<r2> |
59.197 |
(<r2>)1/2 |
7.694 |