Vibrational Frequencies calculated at B3LYPultrafine/daug-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 |
A1 |
3032 |
3032 |
33.37 |
171.91 |
0.02 |
0.04 |
2 |
A1 |
1481 |
1481 |
0.89 |
0.68 |
0.08 |
0.15 |
3 |
A1 |
1042 |
1042 |
111.44 |
5.56 |
0.43 |
0.60 |
4 |
E |
3111 |
3111 |
28.56 |
46.61 |
0.75 |
0.86 |
4 |
E |
3111 |
3111 |
28.56 |
46.46 |
0.75 |
0.86 |
5 |
E |
1494 |
1494 |
5.19 |
4.36 |
0.75 |
0.86 |
5 |
E |
1494 |
1494 |
5.19 |
4.29 |
0.75 |
0.86 |
6 |
E |
1191 |
1191 |
1.13 |
1.75 |
0.75 |
0.86 |
6 |
E |
1191 |
1191 |
1.13 |
1.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8573.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8573.7 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.455 |
|
|
|
2 |
F |
-0.727 |
|
|
|
3 |
H |
0.394 |
|
|
|
4 |
H |
0.394 |
|
|
|
5 |
H |
0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.869 |
1.869 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.963 |
0.000 |
0.000 |
y |
0.000 |
-11.963 |
0.000 |
z |
0.000 |
0.000 |
-12.809 |
|
Traceless |
| x | y | z |
x |
0.423 |
0.000 |
0.000 |
y |
0.000 |
0.423 |
0.000 |
z |
0.000 |
0.000 |
-0.845 |
|
Polar |
3z2-r2 | -1.691 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.504 |
0.000 |
0.000 |
y |
0.000 |
2.504 |
0.000 |
z |
0.000 |
0.000 |
2.729 |
<r2> (average value of r
2) Å
2
<r2> |
21.322 |
(<r2>)1/2 |
4.618 |