Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
1769 |
1750 |
50.29 |
17.04 |
0.33 |
0.49 |
2 |
A' |
1276 |
1262 |
200.78 |
0.10 |
0.32 |
0.49 |
3 |
A' |
1167 |
1154 |
218.44 |
0.45 |
0.30 |
0.46 |
4 |
A' |
1022 |
1011 |
242.88 |
5.13 |
0.16 |
0.28 |
5 |
A' |
677 |
669 |
4.29 |
9.54 |
0.10 |
0.19 |
6 |
A' |
502 |
497 |
1.02 |
1.72 |
0.70 |
0.83 |
7 |
A' |
446 |
441 |
0.25 |
3.38 |
0.38 |
0.55 |
8 |
A' |
334 |
330 |
1.33 |
2.97 |
0.64 |
0.78 |
9 |
A' |
186 |
184 |
2.58 |
0.70 |
0.63 |
0.77 |
10 |
A" |
518 |
512 |
1.85 |
9.57 |
0.75 |
0.86 |
11 |
A" |
358 |
354 |
0.23 |
0.43 |
0.75 |
0.86 |
12 |
A" |
161 |
159 |
0.09 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4208.1 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 4161.0 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.309 |
|
|
|
2 |
C |
0.000 |
|
|
|
3 |
F |
-0.104 |
|
|
|
4 |
F |
-0.105 |
|
|
|
5 |
F |
-0.105 |
|
|
|
6 |
Cl |
0.004 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.427 |
-0.196 |
0.000 |
0.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.219 |
0.540 |
0.000 |
y |
0.540 |
-40.279 |
0.000 |
z |
0.000 |
0.000 |
-37.668 |
|
Traceless |
| x | y | z |
x |
0.755 |
0.540 |
0.000 |
y |
0.540 |
-2.336 |
0.000 |
z |
0.000 |
0.000 |
1.581 |
|
Polar |
3z2-r2 | 3.162 |
x2-y2 | 2.060 |
xy | 0.540 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.075 |
0.957 |
0.000 |
y |
0.957 |
5.774 |
0.000 |
z |
0.000 |
0.000 |
3.268 |
<r2> (average value of r
2) Å
2
<r2> |
188.167 |
(<r2>)1/2 |
13.717 |