Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
3221 |
3115 |
13.69 |
|
|
|
2 |
A' |
1637 |
1583 |
10.54 |
|
|
|
3 |
A' |
1275 |
1233 |
8.58 |
|
|
|
4 |
A' |
916 |
886 |
90.01 |
|
|
|
5 |
A' |
833 |
805 |
114.66 |
|
|
|
6 |
A' |
630 |
610 |
13.03 |
|
|
|
7 |
A' |
387 |
374 |
0.11 |
|
|
|
8 |
A' |
279 |
269 |
0.24 |
|
|
|
9 |
A' |
173 |
167 |
0.75 |
|
|
|
10 |
A" |
818 |
791 |
21.98 |
|
|
|
11 |
A" |
478 |
462 |
3.64 |
|
|
|
12 |
A" |
206 |
199 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5425.6 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 5246.5 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.368 |
|
|
|
2 |
C |
0.614 |
|
|
|
3 |
H |
0.181 |
|
|
|
4 |
Cl |
-0.141 |
|
|
|
5 |
Cl |
-0.184 |
|
|
|
6 |
Cl |
-0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.801 |
0.240 |
0.000 |
0.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.627 |
0.994 |
0.000 |
y |
0.994 |
13.324 |
0.000 |
z |
0.000 |
0.000 |
6.756 |
<r2> (average value of r
2) Å
2
<r2> |
258.129 |
(<r2>)1/2 |
16.066 |