Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2698 |
2451 |
0.00 |
580.98 |
0.19 |
0.32 |
2 |
Σg |
1522 |
1383 |
0.00 |
38.64 |
0.44 |
0.61 |
3 |
Σg |
590 |
536 |
0.00 |
5.60 |
0.08 |
0.16 |
4 |
Σu |
2574 |
2339 |
460.69 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1187 |
1079 |
358.01 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
668 |
607 |
0.00 |
27.88 |
0.75 |
0.86 |
6 |
Πg |
668 |
607 |
0.00 |
27.88 |
0.75 |
0.86 |
7 |
Πg |
376 |
342 |
0.00 |
3.71 |
0.75 |
0.86 |
7 |
Πg |
376 |
342 |
0.00 |
3.71 |
0.75 |
0.86 |
8 |
Πu |
542 |
493 |
3.62 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
542 |
493 |
3.62 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
124 |
112 |
0.38 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
124 |
112 |
0.38 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5995.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5447.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.176 |
|
|
|
2 |
C |
-0.176 |
|
|
|
3 |
C |
0.699 |
|
|
|
4 |
C |
0.699 |
|
|
|
5 |
F |
-0.523 |
|
|
|
6 |
F |
-0.523 |
|
|
|
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 |
-31.462 |
0.000 |
0.000 |
y |
0.000 |
-31.462 |
0.000 |
z |
0.000 |
0.000 |
-29.865 |
|
Traceless |
| x | y | z |
x |
-0.798 |
0.000 |
0.000 |
y |
0.000 |
-0.798 |
0.000 |
z |
0.000 |
0.000 |
1.596 |
|
Polar |
3z2-r2 | 3.193 |
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 |
4.172 |
0.000 |
0.000 |
y |
0.000 |
4.172 |
0.000 |
z |
0.000 |
0.000 |
11.092 |
<r2> (average value of r
2) Å
2
<r2> |
241.935 |
(<r2>)1/2 |
15.554 |