Vibrational Frequencies calculated at B97D3/6-31G*
| 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' |
3587 |
3517 |
16.50 |
55.54 |
0.33 |
0.49 |
| 2 |
A' |
1373 |
1346 |
55.47 |
6.14 |
0.66 |
0.80 |
| 3 |
A' |
943 |
925 |
3.93 |
7.50 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2951.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 2893.5 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 B97D3/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.267 |
|
|
|
| 2 |
H |
0.421 |
|
|
|
| 3 |
F |
-0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.776 |
0.805 |
0.000 |
1.950 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-8.659 |
-1.636 |
0.000 |
| y |
-1.636 |
-9.628 |
0.000 |
| z |
0.000 |
0.000 |
-10.836 |
|
| Traceless |
| | x | y | z |
| x |
1.573 |
-1.636 |
0.000 |
| y |
-1.636 |
0.120 |
0.000 |
| z |
0.000 |
0.000 |
-1.693 |
|
| Polar |
| 3z2-r2 | -3.385 |
| x2-y2 | 0.969 |
| xy | -1.636 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.065 |
-0.158 |
0.000 |
| y |
-0.158 |
1.699 |
0.000 |
| z |
0.000 |
0.000 |
0.577 |
<r2> (average value of r
2) Å
2
| <r2> |
16.591 |
| (<r2>)1/2 |
4.073 |