Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
3159 |
3000 |
4.15 |
87.51 |
0.09 |
0.16 |
2 |
A1 |
1518 |
1442 |
1.35 |
15.49 |
0.74 |
0.85 |
3 |
A1 |
699 |
664 |
13.03 |
13.85 |
0.12 |
0.21 |
4 |
A1 |
289 |
274 |
0.57 |
7.81 |
0.54 |
0.71 |
5 |
A2 |
1231 |
1169 |
0.00 |
15.45 |
0.75 |
0.86 |
6 |
B1 |
3238 |
3075 |
0.08 |
57.72 |
0.75 |
0.86 |
7 |
B1 |
920 |
874 |
4.51 |
3.56 |
0.75 |
0.86 |
8 |
B2 |
1339 |
1271 |
26.95 |
5.70 |
0.75 |
0.86 |
9 |
B2 |
713 |
677 |
143.35 |
5.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6552.8 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 6222.5 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.644 |
|
|
|
2 |
H |
0.313 |
|
|
|
3 |
H |
0.313 |
|
|
|
4 |
Cl |
0.009 |
|
|
|
5 |
Cl |
0.009 |
|
|
|
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 |
1.908 |
1.908 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.373 |
0.000 |
0.000 |
y |
0.000 |
-34.216 |
0.000 |
z |
0.000 |
0.000 |
-29.649 |
|
Traceless |
| x | y | z |
x |
0.560 |
0.000 |
0.000 |
y |
0.000 |
-3.705 |
0.000 |
z |
0.000 |
0.000 |
3.145 |
|
Polar |
3z2-r2 | 6.291 |
x2-y2 | 2.844 |
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 |
2.775 |
0.000 |
0.000 |
y |
0.000 |
6.071 |
0.000 |
z |
0.000 |
0.000 |
3.612 |
<r2> (average value of r
2) Å
2
<r2> |
105.602 |
(<r2>)1/2 |
10.276 |