Vibrational Frequencies calculated at HSEh1PBE/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' |
3788 |
3641 |
43.86 |
43.67 |
0.28 |
0.44 |
2 |
A' |
1435 |
1379 |
57.78 |
3.61 |
0.66 |
0.79 |
3 |
A' |
1032 |
992 |
7.37 |
10.68 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 3127.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3006.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.109 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
F |
-0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.726 |
0.884 |
0.000 |
1.939 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.899 |
-1.623 |
0.000 |
y |
-1.623 |
-9.980 |
0.000 |
z |
0.000 |
0.000 |
-11.077 |
|
Traceless |
| x | y | z |
x |
1.630 |
-1.623 |
0.000 |
y |
-1.623 |
0.007 |
0.000 |
z |
0.000 |
0.000 |
-1.637 |
|
Polar |
3z2-r2 | -3.275 |
x2-y2 | 1.082 |
xy | -1.623 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.139 |
-0.146 |
0.000 |
y |
-0.146 |
1.851 |
0.000 |
z |
0.000 |
0.000 |
0.768 |
<r2> (average value of r
2) Å
2
<r2> |
16.273 |
(<r2>)1/2 |
4.034 |