Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
| 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 |
3064 |
3013 |
8.69 |
97.21 |
0.09 |
0.17 |
| 2 |
A1 |
1439 |
1416 |
0.00 |
13.67 |
0.73 |
0.84 |
| 3 |
A1 |
696 |
684 |
13.09 |
12.31 |
0.11 |
0.20 |
| 4 |
A1 |
279 |
274 |
0.54 |
8.26 |
0.54 |
0.70 |
| 5 |
A2 |
1162 |
1143 |
0.00 |
13.94 |
0.75 |
0.86 |
| 6 |
B1 |
3142 |
3090 |
0.47 |
62.92 |
0.75 |
0.86 |
| 7 |
B1 |
890 |
875 |
2.88 |
4.03 |
0.75 |
0.86 |
| 8 |
B2 |
1278 |
1257 |
46.69 |
7.76 |
0.75 |
0.86 |
| 9 |
B2 |
711 |
699 |
171.84 |
2.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6330.1 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 6225.6 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 PBEPBEultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.506 |
|
|
|
| 2 |
H |
0.254 |
|
|
|
| 3 |
H |
0.254 |
|
|
|
| 4 |
Cl |
-0.002 |
|
|
|
| 5 |
Cl |
-0.002 |
|
|
|
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 |
1.799 |
1.799 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.160 |
0.000 |
0.000 |
| y |
0.000 |
-33.781 |
0.000 |
| z |
0.000 |
0.000 |
-29.553 |
|
| Traceless |
| | x | y | z |
| x |
0.507 |
0.000 |
0.000 |
| y |
0.000 |
-3.425 |
0.000 |
| z |
0.000 |
0.000 |
2.918 |
|
| Polar |
| 3z2-r2 | 5.836 |
| x2-y2 | 2.621 |
| 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 |
3.047 |
0.000 |
0.000 |
| y |
0.000 |
6.497 |
0.000 |
| z |
0.000 |
0.000 |
3.859 |
<r2> (average value of r
2) Å
2
| <r2> |
106.558 |
| (<r2>)1/2 |
10.323 |