Vibrational Frequencies calculated at B3PW91/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 |
282 |
282 |
0.48 |
5.56 |
0.51 |
0.67 |
2 |
A1 |
720 |
720 |
12.16 |
11.71 |
0.08 |
0.15 |
3 |
A1 |
1457 |
1457 |
0.17 |
7.81 |
0.75 |
0.86 |
4 |
A1 |
3115 |
3115 |
7.17 |
101.42 |
0.05 |
0.10 |
5 |
A2 |
1174 |
1174 |
0.00 |
4.30 |
0.75 |
0.86 |
6 |
B1 |
900 |
900 |
1.59 |
1.30 |
0.75 |
0.86 |
7 |
B1 |
3192 |
3192 |
0.00 |
51.02 |
0.75 |
0.86 |
8 |
B2 |
751 |
751 |
144.28 |
3.84 |
0.75 |
0.86 |
9 |
B2 |
1284 |
1284 |
36.71 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6436.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6436.8 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 B3PW91/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.111 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
Cl |
-0.101 |
|
|
|
5 |
Cl |
-0.101 |
|
|
|
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 |
1.664 |
1.664 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.054 |
0.000 |
0.000 |
y |
0.000 |
-33.512 |
0.000 |
z |
0.000 |
0.000 |
-29.490 |
|
Traceless |
| x | y | z |
x |
0.447 |
0.000 |
0.000 |
y |
0.000 |
-3.240 |
0.000 |
z |
0.000 |
0.000 |
2.793 |
|
Polar |
3z2-r2 | 5.586 |
x2-y2 | 2.458 |
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 |
3.904 |
0.000 |
0.000 |
y |
0.000 |
7.204 |
0.000 |
z |
0.000 |
0.000 |
4.730 |
<r2> (average value of r
2) Å
2
<r2> |
104.126 |
(<r2>)1/2 |
10.204 |