Vibrational Frequencies calculated at ROHF/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 |
|
A' |
973 |
973 |
3.75 |
|
|
|
|
A" |
1300 |
1300 |
18.66 |
|
|
|
|
A' |
1397 |
1397 |
20.08 |
|
|
|
|
A' |
1763 |
1763 |
11.89 |
|
|
|
|
A' |
3565 |
3565 |
2.01 |
|
|
|
|
A" |
3743 |
3743 |
4.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6370.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6370.3 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 ROHF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.023 |
|
|
|
2 |
F |
-0.133 |
|
|
|
3 |
H |
0.055 |
|
|
|
4 |
H |
0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.307 |
0.874 |
0.000 |
0.926 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.410 |
0.305 |
-0.000 |
y |
0.305 |
-10.565 |
-0.000 |
z |
-0.000 |
-0.000 |
-9.848 |
|
Traceless |
| x | y | z |
x |
-0.204 |
0.305 |
-0.000 |
y |
0.305 |
-0.436 |
-0.000 |
z |
-0.000 |
-0.000 |
0.640 |
|
Polar |
3z2-r2 | 1.279 |
x2-y2 | 0.155 |
xy | 0.305 |
xz | -0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
17.766 |
(<r2>)1/2 |
4.215 |