Vibrational Frequencies calculated at PBE1PBE/6-311G*
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 |
3096 |
2967 |
28.98 |
119.03 |
0.00 |
0.01 |
2 |
A1 |
1412 |
1353 |
13.51 |
3.51 |
0.57 |
0.72 |
3 |
A1 |
752 |
721 |
28.93 |
13.23 |
0.32 |
0.49 |
4 |
E |
3200 |
3068 |
8.09 |
60.81 |
0.75 |
0.86 |
4 |
E |
3200 |
3068 |
8.10 |
60.81 |
0.75 |
0.86 |
5 |
E |
1496 |
1434 |
7.25 |
12.70 |
0.75 |
0.86 |
5 |
E |
1496 |
1434 |
7.25 |
12.70 |
0.75 |
0.86 |
6 |
E |
1052 |
1009 |
7.93 |
5.29 |
0.75 |
0.86 |
6 |
E |
1052 |
1009 |
7.93 |
5.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8378.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8030.5 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.715 |
|
|
|
2 |
Cl |
-0.100 |
|
|
|
3 |
H |
0.272 |
|
|
|
4 |
H |
0.272 |
|
|
|
5 |
H |
0.272 |
|
|
|
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 |
-2.102 |
2.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.121 |
0.000 |
0.000 |
y |
0.000 |
-20.121 |
0.000 |
z |
0.000 |
0.000 |
-18.388 |
|
Traceless |
| x | y | z |
x |
-0.867 |
0.000 |
0.000 |
y |
0.000 |
-0.867 |
0.000 |
z |
0.000 |
0.000 |
1.733 |
|
Polar |
3z2-r2 | 3.467 |
x2-y2 | 0.000 |
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 |
2.366 |
0.000 |
0.000 |
y |
0.000 |
2.366 |
0.000 |
z |
0.000 |
0.000 |
4.372 |
<r2> (average value of r
2) Å
2
<r2> |
36.841 |
(<r2>)1/2 |
6.070 |