Vibrational Frequencies calculated at wB97X-D/STO-3G
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' |
3644 |
3644 |
46.67 |
36.03 |
0.31 |
0.47 |
2 |
A' |
1507 |
1507 |
18.84 |
7.82 |
0.71 |
0.83 |
3 |
A' |
1347 |
1347 |
1.03 |
4.35 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3248.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3248.9 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.142 |
|
|
|
2 |
H |
0.181 |
|
|
|
3 |
F |
-0.038 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.331 |
0.256 |
0.000 |
1.355 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.891 |
-1.152 |
0.000 |
y |
-1.152 |
-8.898 |
0.000 |
z |
0.000 |
0.000 |
-9.309 |
|
Traceless |
| x | y | z |
x |
1.213 |
-1.152 |
0.000 |
y |
-1.152 |
-0.298 |
0.000 |
z |
0.000 |
0.000 |
-0.915 |
|
Polar |
3z2-r2 | -1.830 |
x2-y2 | 1.007 |
xy | -1.152 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.632 |
-0.254 |
0.000 |
y |
-0.254 |
0.971 |
0.000 |
z |
0.000 |
0.000 |
0.025 |
<r2> (average value of r
2) Å
2
<r2> |
15.585 |
(<r2>)1/2 |
3.948 |