Vibrational Frequencies calculated at TPSSh/cc-pCVTZ
| 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 |
275 |
275 |
0.51 |
5.97 |
0.50 |
0.67 |
| 2 |
A1 |
706 |
706 |
13.42 |
12.49 |
0.08 |
0.15 |
| 3 |
A1 |
1467 |
1467 |
0.00 |
7.77 |
0.75 |
0.86 |
| 4 |
A1 |
3112 |
3112 |
7.56 |
102.99 |
0.06 |
0.10 |
| 5 |
A2 |
1167 |
1167 |
0.00 |
4.33 |
0.75 |
0.86 |
| 6 |
B1 |
898 |
898 |
1.19 |
1.45 |
0.75 |
0.86 |
| 7 |
B1 |
3192 |
3192 |
0.02 |
52.14 |
0.75 |
0.86 |
| 8 |
B2 |
724 |
724 |
156.39 |
4.04 |
0.75 |
0.86 |
| 9 |
B2 |
1281 |
1281 |
40.11 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6410.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6410.9 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 TPSSh/cc-pCVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.084 |
|
|
|
| 2 |
H |
0.150 |
|
|
|
| 3 |
H |
0.150 |
|
|
|
| 4 |
Cl |
-0.108 |
|
|
|
| 5 |
Cl |
-0.108 |
|
|
|
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 |
1.689 |
1.689 |
| 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 |
3.912 |
0.000 |
0.000 |
| y |
0.000 |
7.304 |
0.000 |
| z |
0.000 |
0.000 |
4.752 |
<r2> (average value of r
2) Å
2
| <r2> |
104.795 |
| (<r2>)1/2 |
10.237 |