Vibrational Frequencies calculated at PBE1PBE/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' |
3250 |
3118 |
8.94 |
|
|
|
2 |
A' |
3233 |
3102 |
6.24 |
|
|
|
3 |
A' |
1735 |
1665 |
27.19 |
|
|
|
4 |
A' |
1322 |
1268 |
0.09 |
|
|
|
5 |
A' |
1239 |
1189 |
0.55 |
|
|
|
6 |
A' |
1177 |
1129 |
193.41 |
|
|
|
7 |
A' |
895 |
858 |
61.74 |
|
|
|
8 |
A' |
457 |
438 |
1.89 |
|
|
|
9 |
A' |
272 |
261 |
5.83 |
|
|
|
10 |
A" |
935 |
897 |
66.28 |
|
|
|
11 |
A" |
819 |
786 |
16.88 |
|
|
|
12 |
A" |
277 |
266 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7805.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7488.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.292 |
|
|
|
2 |
C |
0.196 |
|
|
|
3 |
Cl |
-0.037 |
|
|
|
4 |
F |
-0.198 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.239 |
-0.208 |
0.000 |
0.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.948 |
-0.942 |
0.000 |
y |
-0.942 |
-26.380 |
0.000 |
z |
0.000 |
0.000 |
-30.665 |
|
Traceless |
| x | y | z |
x |
-4.426 |
-0.942 |
0.000 |
y |
-0.942 |
5.427 |
0.000 |
z |
0.000 |
0.000 |
-1.001 |
|
Polar |
3z2-r2 | -2.002 |
x2-y2 | -6.568 |
xy | -0.942 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.227 |
-0.292 |
0.000 |
y |
-0.292 |
4.213 |
0.000 |
z |
0.000 |
0.000 |
2.386 |
<r2> (average value of r
2) Å
2
<r2> |
124.546 |
(<r2>)1/2 |
11.160 |