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 |
A' |
3163 |
3003 |
0.90 |
83.41 |
0.09 |
0.16 |
2 |
A' |
1498 |
1423 |
0.92 |
17.75 |
0.72 |
0.84 |
3 |
A' |
1264 |
1200 |
50.54 |
4.74 |
0.28 |
0.44 |
4 |
A' |
709 |
673 |
97.74 |
5.00 |
0.71 |
0.83 |
5 |
A' |
560 |
532 |
13.36 |
20.68 |
0.17 |
0.29 |
6 |
A' |
197 |
187 |
0.24 |
7.48 |
0.45 |
0.62 |
7 |
A" |
3247 |
3083 |
1.79 |
56.04 |
0.75 |
0.86 |
8 |
A" |
1183 |
1123 |
0.05 |
9.94 |
0.75 |
0.86 |
9 |
A" |
815 |
774 |
8.25 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6317.5 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 5999.1 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 |
-0.701 |
|
|
|
2 |
Cl |
0.005 |
|
|
|
3 |
I |
0.085 |
|
|
|
4 |
H |
0.306 |
|
|
|
5 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.583 |
0.072 |
0.000 |
1.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.751 |
-3.112 |
0.000 |
y |
-3.112 |
-48.002 |
0.000 |
z |
0.000 |
0.000 |
-47.576 |
|
Traceless |
| x | y | z |
x |
2.038 |
-3.112 |
0.000 |
y |
-3.112 |
-1.338 |
0.000 |
z |
0.000 |
0.000 |
-0.699 |
|
Polar |
3z2-r2 | -1.399 |
x2-y2 | 2.251 |
xy | -3.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.644 |
0.241 |
0.000 |
y |
0.241 |
9.623 |
0.000 |
z |
0.000 |
0.000 |
4.794 |
<r2> (average value of r
2) Å
2
<r2> |
192.185 |
(<r2>)1/2 |
13.863 |