Vibrational Frequencies calculated at HF/CEP-121G*
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 |
1729 |
1562 |
0.00 |
|
|
|
2 |
A1 |
799 |
722 |
0.00 |
|
|
|
3 |
A1 |
421 |
380 |
0.00 |
|
|
|
4 |
B1 |
175 |
158 |
0.00 |
|
|
|
5 |
B2 |
2277 |
2057 |
1346.81 |
|
|
|
6 |
B2 |
1151 |
1039 |
681.94 |
|
|
|
7 |
B2 |
628 |
567 |
25.07 |
|
|
|
8 |
E |
1428 |
1290 |
370.01 |
|
|
|
8 |
E |
1428 |
1290 |
370.01 |
|
|
|
9 |
E |
728 |
658 |
50.59 |
|
|
|
9 |
E |
728 |
658 |
50.59 |
|
|
|
10 |
E |
609 |
550 |
1.62 |
|
|
|
10 |
E |
609 |
550 |
1.62 |
|
|
|
11 |
E |
125 |
113 |
0.07 |
|
|
|
11 |
E |
125 |
113 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6479.2 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5853.3 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.120 |
|
|
|
2 |
C |
0.401 |
|
|
|
3 |
C |
0.401 |
|
|
|
4 |
F |
-0.230 |
|
|
|
5 |
F |
-0.230 |
|
|
|
6 |
F |
-0.230 |
|
|
|
7 |
F |
-0.230 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.451 |
0.000 |
0.000 |
y |
0.000 |
-36.451 |
0.000 |
z |
0.000 |
0.000 |
-38.359 |
|
Traceless |
| x | y | z |
x |
0.954 |
0.000 |
0.000 |
y |
0.000 |
0.954 |
0.000 |
z |
0.000 |
0.000 |
-1.907 |
|
Polar |
3z2-r2 | -3.814 |
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 |
3.251 |
0.000 |
0.000 |
y |
0.000 |
3.251 |
0.000 |
z |
0.000 |
0.000 |
8.411 |
<r2> (average value of r
2) Å
2
<r2> |
185.048 |
(<r2>)1/2 |
13.603 |