Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
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' |
3019 |
2978 |
42.62 |
90.89 |
0.26 |
0.42 |
2 |
A' |
1154 |
1138 |
73.40 |
6.11 |
0.13 |
0.23 |
3 |
A' |
977 |
964 |
10.55 |
5.88 |
0.48 |
0.65 |
4 |
A' |
521 |
514 |
2.88 |
1.70 |
0.75 |
0.86 |
5 |
A" |
1320 |
1302 |
86.04 |
4.57 |
0.75 |
0.86 |
6 |
A" |
1170 |
1154 |
162.36 |
6.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4080.1 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4024.2 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 PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.303 |
|
|
|
2 |
H |
0.107 |
|
|
|
3 |
F |
-0.205 |
|
|
|
4 |
F |
-0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.656 |
0.880 |
0.000 |
1.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.059 |
-0.826 |
0.000 |
y |
-0.826 |
-14.528 |
0.000 |
z |
0.000 |
0.000 |
-16.570 |
|
Traceless |
| x | y | z |
x |
0.489 |
-0.826 |
0.000 |
y |
-0.826 |
1.286 |
0.000 |
z |
0.000 |
0.000 |
-1.776 |
|
Polar |
3z2-r2 | -3.552 |
x2-y2 | -0.531 |
xy | -0.826 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.485 |
-0.307 |
0.000 |
y |
-0.307 |
1.899 |
0.000 |
z |
0.000 |
0.000 |
2.166 |
<r2> (average value of r
2) Å
2
<r2> |
36.701 |
(<r2>)1/2 |
6.058 |