Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
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' |
3766 |
3766 |
44.59 |
48.56 |
0.26 |
0.41 |
2 |
A' |
1408 |
1408 |
58.69 |
3.68 |
0.64 |
0.78 |
3 |
A' |
967 |
967 |
6.16 |
10.64 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 3070.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3070.2 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 B2PLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.112 |
|
|
|
2 |
H |
0.233 |
|
|
|
3 |
F |
-0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.748 |
0.908 |
0.000 |
1.970 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.067 |
-1.646 |
0.000 |
y |
-1.646 |
-10.137 |
-0.002 |
z |
0.000 |
-0.002 |
-11.295 |
|
Traceless |
| x | y | z |
x |
1.649 |
-1.646 |
0.000 |
y |
-1.646 |
0.044 |
-0.002 |
z |
0.000 |
-0.002 |
-1.693 |
|
Polar |
3z2-r2 | -3.386 |
x2-y2 | 1.070 |
xy | -1.646 |
xz | 0.000 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.205 |
-0.140 |
-0.000 |
y |
-0.140 |
1.975 |
0.000 |
z |
-0.000 |
0.000 |
0.886 |
<r2> (average value of r
2) Å
2
<r2> |
16.641 |
(<r2>)1/2 |
4.079 |