Vibrational Frequencies calculated at HF/STO-3G
| 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 |
1972 |
1610 |
0.00 |
|
|
|
| 2 |
Ag |
503 |
411 |
0.00 |
|
|
|
| 3 |
Ag |
239 |
195 |
0.00 |
|
|
|
| 4 |
Au |
114 |
93 |
0.00 |
|
|
|
| 5 |
B1u |
899 |
734 |
74.73 |
|
|
|
| 6 |
B1u |
321 |
262 |
4.00 |
|
|
|
| 7 |
B2g |
597 |
487 |
0.00 |
|
|
|
| 8 |
B2u |
1122 |
916 |
120.01 |
|
|
|
| 9 |
B2u |
176 |
144 |
2.27 |
|
|
|
| 10 |
B3g |
1229 |
1004 |
0.00 |
|
|
|
| 11 |
B3g |
380 |
310 |
0.00 |
|
|
|
| 12 |
B3u |
322 |
263 |
8.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3935.9 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3213.7 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.082 |
|
|
|
| 2 |
C |
0.082 |
|
|
|
| 3 |
Cl |
-0.041 |
|
|
|
| 4 |
Cl |
-0.041 |
|
|
|
| 5 |
Cl |
-0.041 |
|
|
|
| 6 |
Cl |
-0.041 |
|
|
|
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 |
-56.637 |
0.000 |
0.000 |
| y |
0.000 |
-61.074 |
0.000 |
| z |
0.000 |
0.000 |
-60.875 |
|
| Traceless |
| | x | y | z |
| x |
4.338 |
0.000 |
0.000 |
| y |
0.000 |
-2.318 |
0.000 |
| z |
0.000 |
0.000 |
-2.020 |
|
| Polar |
| 3z2-r2 | -4.039 |
| x2-y2 | 4.437 |
| 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 |
0.566 |
0.000 |
0.000 |
| y |
0.000 |
6.547 |
0.000 |
| z |
0.000 |
0.000 |
6.646 |
<r2> (average value of r
2) Å
2
| <r2> |
370.845 |
| (<r2>)1/2 |
19.257 |