Vibrational Frequencies calculated at TPSSh/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 |
3127 |
3014 |
9.01 |
103.93 |
0.07 |
0.14 |
| 2 |
A1 |
1469 |
1416 |
0.25 |
12.94 |
0.72 |
0.84 |
| 3 |
A1 |
698 |
673 |
16.27 |
12.69 |
0.12 |
0.22 |
| 4 |
A1 |
275 |
265 |
0.60 |
8.17 |
0.55 |
0.71 |
| 5 |
A2 |
1168 |
1126 |
0.00 |
7.60 |
0.75 |
0.86 |
| 6 |
B1 |
3212 |
3095 |
0.23 |
58.41 |
0.75 |
0.86 |
| 7 |
B1 |
898 |
866 |
1.34 |
3.21 |
0.75 |
0.86 |
| 8 |
B2 |
1294 |
1247 |
58.52 |
5.35 |
0.75 |
0.86 |
| 9 |
B2 |
716 |
690 |
175.08 |
6.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6428.7 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6195.3 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.136 |
|
|
|
| 2 |
H |
0.172 |
|
|
|
| 3 |
H |
0.172 |
|
|
|
| 4 |
Cl |
-0.104 |
|
|
|
| 5 |
Cl |
-0.104 |
|
|
|
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 |
1.856 |
1.856 |
| 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 |
3.349 |
0.000 |
0.000 |
| y |
0.000 |
6.770 |
0.000 |
| z |
0.000 |
0.000 |
4.207 |
<r2> (average value of r
2) Å
2
| <r2> |
106.325 |
| (<r2>)1/2 |
10.311 |