Vibrational Frequencies calculated at B2PLYP/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 |
Σ |
3509 |
3349 |
95.43 |
|
|
|
2 |
Σ |
2177 |
2078 |
41.90 |
|
|
|
3 |
Σ |
746 |
712 |
10.97 |
|
|
|
4 |
Π |
579 |
553 |
56.74 |
|
|
|
4 |
Π |
579 |
553 |
56.74 |
|
|
|
5 |
Π |
287 |
274 |
1.05 |
|
|
|
5 |
Π |
287 |
274 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4081.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3895.1 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
C |
-0.249 |
|
|
|
3 |
Cl |
0.017 |
|
|
|
4 |
H |
0.186 |
|
|
|
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 |
-0.421 |
0.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.002 |
0.000 |
0.000 |
y |
0.000 |
-25.002 |
0.000 |
z |
0.000 |
0.000 |
-18.103 |
|
Traceless |
| x | y | z |
x |
-3.450 |
0.000 |
0.000 |
y |
0.000 |
-3.450 |
0.000 |
z |
0.000 |
0.000 |
6.899 |
|
Polar |
3z2-r2 | 13.799 |
x2-y2 | 0.000 |
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 |
2.482 |
0.000 |
0.000 |
y |
0.000 |
2.482 |
0.000 |
z |
0.000 |
0.000 |
7.685 |
<r2> (average value of r
2) Å
2
<r2> |
62.808 |
(<r2>)1/2 |
7.925 |