Vibrational Frequencies calculated at PBE1PBE/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' |
3794 |
3646 |
43.69 |
43.47 |
0.28 |
0.44 |
2 |
A' |
1438 |
1382 |
57.98 |
3.59 |
0.66 |
0.79 |
3 |
A' |
1042 |
1001 |
7.25 |
10.57 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 3136.8 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 3014.5 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.110 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
F |
-0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.724 |
0.877 |
0.000 |
1.935 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.891 |
-1.620 |
0.000 |
y |
-1.620 |
-9.978 |
0.000 |
z |
0.000 |
0.000 |
-11.071 |
|
Traceless |
| x | y | z |
x |
1.633 |
-1.620 |
0.000 |
y |
-1.620 |
0.003 |
0.000 |
z |
0.000 |
0.000 |
-1.637 |
|
Polar |
3z2-r2 | -3.273 |
x2-y2 | 1.087 |
xy | -1.620 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.138 |
-0.145 |
0.000 |
y |
-0.145 |
1.842 |
0.000 |
z |
0.000 |
0.000 |
0.769 |
<r2> (average value of r
2) Å
2
<r2> |
16.235 |
(<r2>)1/2 |
4.029 |