Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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 |
3140 |
3009 |
7.76 |
105.62 |
0.06 |
0.12 |
2 |
A1 |
1440 |
1380 |
0.03 |
9.47 |
0.74 |
0.85 |
3 |
A1 |
727 |
697 |
14.48 |
11.56 |
0.10 |
0.19 |
4 |
A1 |
287 |
275 |
0.54 |
7.26 |
0.56 |
0.72 |
5 |
A2 |
1165 |
1117 |
0.00 |
8.82 |
0.75 |
0.86 |
6 |
B1 |
3229 |
3095 |
0.00 |
58.99 |
0.75 |
0.86 |
7 |
B1 |
894 |
857 |
1.80 |
2.55 |
0.75 |
0.86 |
8 |
B2 |
1275 |
1222 |
41.69 |
2.03 |
0.75 |
0.86 |
9 |
B2 |
769 |
737 |
153.01 |
4.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6462.8 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 6193.3 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.120 |
|
|
|
2 |
H |
0.138 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
Cl |
-0.078 |
|
|
|
5 |
Cl |
-0.078 |
|
|
|
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 |
1.724 |
1.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.931 |
0.000 |
0.000 |
y |
0.000 |
-33.429 |
0.000 |
z |
0.000 |
0.000 |
-29.379 |
|
Traceless |
| x | y | z |
x |
0.473 |
0.000 |
0.000 |
y |
0.000 |
-3.274 |
0.000 |
z |
0.000 |
0.000 |
2.801 |
|
Polar |
3z2-r2 | 5.602 |
x2-y2 | 2.498 |
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 |
2.918 |
0.000 |
0.000 |
y |
0.000 |
6.271 |
0.000 |
z |
0.000 |
0.000 |
3.847 |
<r2> (average value of r
2) Å
2
<r2> |
104.585 |
(<r2>)1/2 |
10.227 |