Vibrational Frequencies calculated at TPSSh/daug-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 |
3692 |
35.11 |
59.11 |
0.18 |
0.31 |
2 |
A' |
1396 |
1396 |
55.63 |
3.61 |
0.38 |
0.55 |
3 |
A' |
981 |
981 |
8.23 |
11.00 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 3034.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3034.7 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 TPSSh/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.131 |
|
|
|
2 |
H |
0.421 |
|
|
|
3 |
F |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.664 |
0.900 |
0.000 |
1.892 |
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 |
1.603 |
-0.132 |
0.000 |
y |
-0.132 |
2.324 |
0.000 |
z |
0.000 |
0.000 |
1.410 |
<r2> (average value of r
2) Å
2
<r2> |
16.743 |
(<r2>)1/2 |
4.092 |