Vibrational Frequencies calculated at PBE1PBE/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' |
3113 |
2990 |
4.35 |
|
|
|
2 |
A' |
2399 |
2304 |
79.11 |
|
|
|
3 |
A' |
1520 |
1460 |
5.07 |
|
|
|
4 |
A' |
1323 |
1271 |
34.22 |
|
|
|
5 |
A' |
1132 |
1087 |
2.52 |
|
|
|
6 |
A' |
725 |
696 |
53.19 |
|
|
|
7 |
A' |
650 |
624 |
47.27 |
|
|
|
8 |
A' |
526 |
505 |
1.66 |
|
|
|
9 |
A' |
322 |
309 |
1.26 |
|
|
|
10 |
A' |
101 |
97 |
1.25 |
|
|
|
11 |
A" |
3169 |
3043 |
0.00 |
|
|
|
12 |
A" |
1264 |
1214 |
0.00 |
|
|
|
13 |
A" |
924 |
887 |
2.62 |
|
|
|
14 |
A" |
501 |
482 |
0.45 |
|
|
|
15 |
A" |
200 |
192 |
8.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8933.7 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8579.9 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.238 |
|
|
|
2 |
C |
0.026 |
|
|
|
3 |
C |
-0.647 |
|
|
|
4 |
Cl |
0.257 |
|
|
|
5 |
Cl |
-0.015 |
|
|
|
6 |
H |
0.308 |
|
|
|
7 |
H |
0.308 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.567 |
1.743 |
0.000 |
1.832 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.641 |
-4.136 |
0.000 |
y |
-4.136 |
-40.834 |
0.000 |
z |
0.000 |
0.000 |
-42.528 |
|
Traceless |
| x | y | z |
x |
0.040 |
-4.136 |
0.000 |
y |
-4.136 |
1.251 |
0.000 |
z |
0.000 |
0.000 |
-1.291 |
|
Polar |
3z2-r2 | -2.582 |
x2-y2 | -0.808 |
xy | -4.136 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.179 |
-0.317 |
0.000 |
y |
-0.317 |
4.906 |
0.000 |
z |
0.000 |
0.000 |
3.495 |
<r2> (average value of r
2) Å
2
<r2> |
303.697 |
(<r2>)1/2 |
17.427 |