Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3228 |
3117 |
1.16 |
|
|
|
2 |
A1 |
1654 |
1597 |
41.48 |
|
|
|
3 |
A1 |
1221 |
1179 |
0.00 |
|
|
|
4 |
A1 |
697 |
673 |
23.91 |
|
|
|
5 |
A1 |
167 |
161 |
0.26 |
|
|
|
6 |
A2 |
910 |
878 |
0.00 |
|
|
|
7 |
A2 |
420 |
406 |
0.00 |
|
|
|
8 |
B1 |
715 |
690 |
68.66 |
|
|
|
9 |
B2 |
3208 |
3097 |
13.46 |
|
|
|
10 |
B2 |
1320 |
1274 |
27.66 |
|
|
|
11 |
B2 |
842 |
813 |
90.19 |
|
|
|
12 |
B2 |
569 |
549 |
8.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7474.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7215.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.136 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
H |
0.182 |
|
|
|
4 |
H |
0.182 |
|
|
|
5 |
Cl |
-0.046 |
|
|
|
6 |
Cl |
-0.046 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.967 |
1.967 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.747 |
0.000 |
0.000 |
y |
0.000 |
-37.771 |
0.000 |
z |
0.000 |
0.000 |
-32.691 |
|
Traceless |
| x | y | z |
x |
-3.516 |
0.000 |
0.000 |
y |
0.000 |
-2.052 |
0.000 |
z |
0.000 |
0.000 |
5.568 |
|
Polar |
3z2-r2 | 11.136 |
x2-y2 | -0.976 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.800 |
0.000 |
0.000 |
y |
0.000 |
9.058 |
0.000 |
z |
0.000 |
0.000 |
6.714 |
<r2> (average value of r
2) Å
2
<r2> |
151.034 |
(<r2>)1/2 |
12.290 |