Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
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' |
3150 |
3030 |
12.29 |
|
|
|
2 |
A' |
1464 |
1408 |
4.77 |
|
|
|
3 |
A' |
1207 |
1161 |
129.14 |
|
|
|
4 |
A' |
493 |
474 |
54.06 |
|
|
|
5 |
A" |
3307 |
3181 |
5.55 |
|
|
|
6 |
A" |
1170 |
1126 |
7.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5395.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 5189.7 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.424 |
|
|
|
2 |
F |
-0.287 |
|
|
|
3 |
H |
0.355 |
|
|
|
4 |
H |
0.355 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.359 |
1.226 |
0.000 |
1.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.584 |
-0.416 |
0.000 |
y |
-0.416 |
-11.694 |
0.000 |
z |
0.000 |
0.000 |
-10.573 |
|
Traceless |
| x | y | z |
x |
-1.450 |
-0.416 |
0.000 |
y |
-0.416 |
-0.115 |
0.000 |
z |
0.000 |
0.000 |
1.565 |
|
Polar |
3z2-r2 | 3.131 |
x2-y2 | -0.890 |
xy | -0.416 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.314 |
-0.027 |
0.000 |
y |
-0.027 |
2.586 |
0.000 |
z |
0.000 |
0.000 |
2.386 |
<r2> (average value of r
2) Å
2
<r2> |
18.344 |
(<r2>)1/2 |
4.283 |