Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ
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 |
3130 |
3010 |
5.18 |
102.78 |
0.04 |
0.08 |
2 |
A1 |
1457 |
1401 |
0.34 |
6.26 |
0.69 |
0.82 |
3 |
A1 |
730 |
702 |
11.12 |
15.70 |
0.06 |
0.12 |
4 |
A1 |
285 |
274 |
0.45 |
3.73 |
0.41 |
0.58 |
5 |
A2 |
1177 |
1132 |
0.00 |
1.77 |
0.75 |
0.86 |
6 |
B1 |
3208 |
3084 |
0.44 |
48.38 |
0.75 |
0.86 |
7 |
B1 |
905 |
870 |
1.33 |
0.36 |
0.75 |
0.86 |
8 |
B2 |
1285 |
1236 |
35.58 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
768 |
739 |
140.76 |
2.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6472.6 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6223.4 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 PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.145 |
|
|
|
2 |
H |
0.254 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
Cl |
-0.181 |
|
|
|
5 |
Cl |
-0.181 |
|
|
|
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 |
1.660 |
1.660 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.339 |
0.000 |
0.000 |
y |
0.000 |
-33.855 |
0.000 |
z |
0.000 |
0.000 |
-29.735 |
|
Traceless |
| x | y | z |
x |
0.456 |
0.000 |
0.000 |
y |
0.000 |
-3.319 |
0.000 |
z |
0.000 |
0.000 |
2.862 |
|
Polar |
3z2-r2 | 5.725 |
x2-y2 | 2.517 |
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 |
5.187 |
0.000 |
0.000 |
y |
0.000 |
8.110 |
0.000 |
z |
0.000 |
0.000 |
5.797 |
<r2> (average value of r
2) Å
2
<r2> |
103.867 |
(<r2>)1/2 |
10.192 |