Vibrational Frequencies calculated at HF/6-311G*
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' |
3448 |
3119 |
8.89 |
|
|
|
2 |
A' |
2030 |
1836 |
109.05 |
|
|
|
3 |
A' |
1515 |
1370 |
165.13 |
|
|
|
4 |
A' |
1404 |
1269 |
222.98 |
|
|
|
5 |
A' |
1274 |
1152 |
217.81 |
|
|
|
6 |
A' |
1029 |
931 |
85.59 |
|
|
|
7 |
A' |
685 |
620 |
3.90 |
|
|
|
8 |
A' |
532 |
481 |
2.82 |
|
|
|
9 |
A' |
254 |
229 |
6.48 |
|
|
|
10 |
A" |
917 |
829 |
38.96 |
|
|
|
11 |
A" |
677 |
612 |
0.88 |
|
|
|
12 |
A" |
350 |
316 |
8.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7056.6 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 6382.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.511 |
|
|
|
2 |
C |
-0.007 |
|
|
|
3 |
F |
-0.236 |
|
|
|
4 |
F |
-0.247 |
|
|
|
5 |
F |
-0.276 |
|
|
|
6 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.462 |
0.224 |
0.000 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.498 |
1.374 |
0.000 |
y |
1.374 |
-29.666 |
0.000 |
z |
0.000 |
0.000 |
-25.602 |
|
Traceless |
| x | y | z |
x |
3.136 |
1.374 |
0.000 |
y |
1.374 |
-4.616 |
0.000 |
z |
0.000 |
0.000 |
1.479 |
|
Polar |
3z2-r2 | 2.959 |
x2-y2 | 5.168 |
xy | 1.374 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.183 |
0.653 |
0.000 |
y |
0.653 |
3.978 |
0.000 |
z |
0.000 |
0.000 |
1.878 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |