Vibrational Frequencies calculated at HSEh1PBE/6-31G**
| 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' |
3162 |
3017 |
12.60 |
|
|
|
| 2 |
A' |
1502 |
1434 |
9.24 |
|
|
|
| 3 |
A' |
1233 |
1177 |
100.04 |
|
|
|
| 4 |
A' |
581 |
554 |
39.00 |
|
|
|
| 5 |
A" |
3314 |
3163 |
20.12 |
|
|
|
| 6 |
A" |
1186 |
1132 |
7.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5488.9 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 5238.1 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.004 |
|
|
|
| 2 |
F |
-0.250 |
|
|
|
| 3 |
H |
0.123 |
|
|
|
| 4 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.382 |
1.195 |
0.000 |
1.255 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.983 |
-0.417 |
0.000 |
| y |
-0.417 |
-11.026 |
0.000 |
| z |
0.000 |
0.000 |
-10.373 |
|
| Traceless |
| | x | y | z |
| x |
-1.284 |
-0.417 |
0.000 |
| y |
-0.417 |
0.152 |
0.000 |
| z |
0.000 |
0.000 |
1.132 |
|
| Polar |
| 3z2-r2 | 2.265 |
| x2-y2 | -0.957 |
| xy | -0.417 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.062 |
-0.120 |
0.000 |
| y |
-0.120 |
1.908 |
0.000 |
| z |
0.000 |
0.000 |
1.848 |
<r2> (average value of r
2) Å
2
| <r2> |
18.096 |
| (<r2>)1/2 |
4.254 |