Vibrational Frequencies calculated at HF/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1834 |
1652 |
0.00 |
|
|
|
| 2 |
Ag |
433 |
390 |
0.00 |
|
|
|
| 3 |
Ag |
243 |
219 |
0.00 |
|
|
|
| 4 |
Au |
104 |
94 |
0.00 |
|
|
|
| 5 |
B1u |
764 |
688 |
71.32 |
|
|
|
| 6 |
B1u |
321 |
289 |
0.28 |
|
|
|
| 7 |
B2g |
593 |
534 |
0.00 |
|
|
|
| 8 |
B2u |
903 |
813 |
135.31 |
|
|
|
| 9 |
B2u |
182 |
164 |
2.07 |
|
|
|
| 10 |
B3g |
1004 |
904 |
0.00 |
|
|
|
| 11 |
B3g |
359 |
323 |
0.00 |
|
|
|
| 12 |
B3u |
310 |
279 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3525.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3174.3 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 HF/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.074 |
|
|
|
| 2 |
C |
-0.074 |
|
|
|
| 3 |
Cl |
0.037 |
|
|
|
| 4 |
Cl |
0.037 |
|
|
|
| 5 |
Cl |
0.037 |
|
|
|
| 6 |
Cl |
0.037 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-62.547 |
0.000 |
0.000 |
| y |
0.000 |
-63.013 |
0.000 |
| z |
0.000 |
0.000 |
-64.095 |
|
| Traceless |
| | x | y | z |
| x |
1.007 |
0.000 |
0.000 |
| y |
0.000 |
0.308 |
0.000 |
| z |
0.000 |
0.000 |
-1.315 |
|
| Polar |
| 3z2-r2 | -2.630 |
| x2-y2 | 0.466 |
| 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 |
2.606 |
0.000 |
0.000 |
| y |
0.000 |
10.512 |
0.000 |
| z |
0.000 |
0.000 |
10.375 |
<r2> (average value of r
2) Å
2
| <r2> |
377.031 |
| (<r2>)1/2 |
19.417 |