Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
3329 |
3201 |
0.63 |
|
|
|
2 |
A' |
3212 |
3089 |
5.77 |
|
|
|
3 |
A' |
1743 |
1676 |
166.78 |
|
|
|
4 |
A' |
1384 |
1331 |
1.55 |
|
|
|
5 |
A' |
1197 |
1151 |
194.78 |
|
|
|
6 |
A' |
952 |
915 |
38.39 |
|
|
|
7 |
A' |
710 |
683 |
43.29 |
|
|
|
8 |
A' |
432 |
416 |
1.42 |
|
|
|
9 |
A' |
372 |
358 |
0.01 |
|
|
|
10 |
A" |
869 |
836 |
59.68 |
|
|
|
11 |
A" |
719 |
691 |
0.05 |
|
|
|
12 |
A" |
535 |
515 |
2.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7727.1 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7430.4 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.430 |
|
|
|
2 |
C |
0.720 |
|
|
|
3 |
F |
-0.463 |
|
|
|
4 |
Cl |
-0.111 |
|
|
|
5 |
H |
-0.305 |
|
|
|
6 |
H |
-0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.169 |
0.703 |
0.000 |
1.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.191 |
-1.352 |
0.000 |
y |
-1.352 |
-27.097 |
0.000 |
z |
0.000 |
0.000 |
-30.756 |
|
Traceless |
| x | y | z |
x |
-0.264 |
-1.352 |
0.000 |
y |
-1.352 |
2.876 |
0.000 |
z |
0.000 |
0.000 |
-2.613 |
|
Polar |
3z2-r2 | -5.225 |
x2-y2 | -2.094 |
xy | -1.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.024 |
-0.868 |
0.000 |
y |
-0.868 |
7.749 |
0.000 |
z |
0.000 |
0.000 |
4.371 |
<r2> (average value of r
2) Å
2
<r2> |
95.530 |
(<r2>)1/2 |
9.774 |