Vibrational Frequencies calculated at TPSSh/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' |
3692 |
3563 |
35.27 |
58.34 |
0.19 |
0.32 |
2 |
A' |
1398 |
1349 |
55.62 |
3.54 |
0.39 |
0.56 |
3 |
A' |
981 |
947 |
8.19 |
11.18 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 3035.4 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 2929.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.069 |
|
|
|
2 |
H |
0.253 |
|
|
|
3 |
F |
-0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.669 |
0.904 |
0.000 |
1.898 |
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 |
1.556 |
-0.136 |
0.000 |
y |
-0.136 |
2.277 |
0.000 |
z |
0.000 |
0.000 |
1.351 |
<r2> (average value of r
2) Å
2
<r2> |
16.741 |
(<r2>)1/2 |
4.092 |