Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pCVTZ
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 |
1959 |
1959 |
474.70 |
11.45 |
0.13 |
0.23 |
2 |
A1 |
964 |
964 |
60.61 |
8.28 |
0.05 |
0.10 |
3 |
A1 |
577 |
577 |
4.92 |
0.87 |
0.74 |
0.85 |
4 |
B1 |
777 |
777 |
35.07 |
0.43 |
0.75 |
0.86 |
5 |
B2 |
1219 |
1219 |
423.83 |
1.35 |
0.75 |
0.86 |
6 |
B2 |
616 |
616 |
5.87 |
1.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3055.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3055.8 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.372 |
|
|
|
2 |
C |
0.779 |
|
|
|
3 |
F |
-0.203 |
|
|
|
4 |
F |
-0.203 |
|
|
|
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 |
-1.033 |
1.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.936 |
0.000 |
0.000 |
y |
0.000 |
-21.313 |
0.000 |
z |
0.000 |
0.000 |
-23.288 |
|
Traceless |
| x | y | z |
x |
3.365 |
0.000 |
0.000 |
y |
0.000 |
-0.201 |
0.000 |
z |
0.000 |
0.000 |
-3.163 |
|
Polar |
3z2-r2 | -6.327 |
x2-y2 | 2.377 |
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 |
2.067 |
0.000 |
0.000 |
y |
0.000 |
2.873 |
0.000 |
z |
0.000 |
0.000 |
3.404 |
<r2> (average value of r
2) Å
2
<r2> |
54.845 |
(<r2>)1/2 |
7.406 |