Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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' |
3114 |
2991 |
12.22 |
112.33 |
0.09 |
0.16 |
2 |
A' |
1491 |
1432 |
1.22 |
9.54 |
0.71 |
0.83 |
3 |
A' |
1300 |
1249 |
67.34 |
2.81 |
0.29 |
0.45 |
4 |
A' |
1108 |
1065 |
230.49 |
3.28 |
0.68 |
0.81 |
5 |
A' |
568 |
545 |
50.06 |
24.22 |
0.28 |
0.44 |
6 |
A' |
269 |
259 |
0.26 |
5.96 |
0.42 |
0.59 |
7 |
A" |
3202 |
3076 |
3.79 |
61.61 |
0.75 |
0.86 |
8 |
A" |
1253 |
1203 |
2.39 |
5.55 |
0.75 |
0.86 |
9 |
A" |
872 |
837 |
0.81 |
2.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6588.8 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 6327.8 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
F |
-0.212 |
|
|
|
3 |
I |
-0.023 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.680 |
-0.691 |
0.000 |
1.817 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.660 |
-4.008 |
0.000 |
y |
-4.008 |
-38.900 |
0.000 |
z |
0.000 |
0.000 |
-39.714 |
|
Traceless |
| x | y | z |
x |
-0.354 |
-4.008 |
0.000 |
y |
-4.008 |
0.787 |
0.000 |
z |
0.000 |
0.000 |
-0.433 |
|
Polar |
3z2-r2 | -0.867 |
x2-y2 | -0.760 |
xy | -4.008 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.424 |
-0.626 |
0.000 |
y |
-0.626 |
7.661 |
0.000 |
z |
0.000 |
0.000 |
4.165 |
<r2> (average value of r
2) Å
2
<r2> |
118.530 |
(<r2>)1/2 |
10.887 |