Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
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' |
3138 |
3045 |
11.50 |
|
|
|
2 |
A' |
1438 |
1396 |
3.00 |
|
|
|
3 |
A' |
1152 |
1118 |
128.17 |
|
|
|
4 |
A' |
476 |
462 |
53.57 |
|
|
|
5 |
A" |
3310 |
3212 |
4.80 |
|
|
|
6 |
A" |
1148 |
1114 |
7.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5331.1 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 5173.3 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 B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.874 |
|
|
|
2 |
F |
-0.312 |
|
|
|
3 |
H |
-0.281 |
|
|
|
4 |
H |
-0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.359 |
1.308 |
0.000 |
1.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.709 |
-0.407 |
0.000 |
y |
-0.407 |
-11.836 |
0.000 |
z |
0.000 |
0.000 |
-10.694 |
|
Traceless |
| x | y | z |
x |
-1.445 |
-0.407 |
0.000 |
y |
-0.407 |
-0.134 |
0.000 |
z |
0.000 |
0.000 |
1.579 |
|
Polar |
3z2-r2 | 3.158 |
x2-y2 | -0.874 |
xy | -0.407 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.257 |
-0.034 |
0.000 |
y |
-0.034 |
2.626 |
0.000 |
z |
0.000 |
0.000 |
2.368 |
<r2> (average value of r
2) Å
2
<r2> |
18.682 |
(<r2>)1/2 |
4.322 |