Vibrational Frequencies calculated at TPSSh/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3176 |
3176 |
20.22 |
37.80 |
0.36 |
0.52 |
2 |
A' |
1210 |
1210 |
21.00 |
5.10 |
0.10 |
0.19 |
3 |
A' |
956 |
956 |
16.32 |
3.91 |
0.44 |
0.61 |
4 |
A' |
499 |
499 |
2.32 |
1.31 |
0.75 |
0.86 |
5 |
A" |
1462 |
1462 |
61.10 |
2.19 |
0.75 |
0.86 |
6 |
A" |
1249 |
1249 |
27.79 |
6.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4275.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4275.8 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 TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.067 |
|
|
|
2 |
H |
0.052 |
|
|
|
3 |
F |
-0.060 |
|
|
|
4 |
F |
-0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.531 |
0.238 |
0.000 |
0.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.523 |
-0.209 |
0.000 |
y |
-0.209 |
0.996 |
0.000 |
z |
0.000 |
0.000 |
1.443 |
<r2> (average value of r
2) Å
2
<r2> |
37.167 |
(<r2>)1/2 |
6.096 |