Vibrational Frequencies calculated at BLYP/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 |
1180 |
1092 |
0.00 |
|
|
|
2 |
Ag |
865 |
800 |
0.00 |
|
|
|
3 |
Ag |
635 |
587 |
0.00 |
|
|
|
4 |
Ag |
365 |
338 |
0.00 |
|
|
|
5 |
Ag |
288 |
266 |
0.00 |
|
|
|
6 |
Ag |
185 |
171 |
0.00 |
|
|
|
7 |
Au |
1298 |
1201 |
189.76 |
|
|
|
8 |
Au |
298 |
276 |
5.17 |
|
|
|
9 |
Au |
152 |
141 |
0.91 |
|
|
|
10 |
Au |
12 |
11 |
2.14 |
|
|
|
11 |
Bg |
1330 |
1231 |
0.00 |
|
|
|
12 |
Bg |
454 |
420 |
0.00 |
|
|
|
13 |
Bg |
244 |
226 |
0.00 |
|
|
|
14 |
Bu |
1151 |
1065 |
193.06 |
|
|
|
15 |
Bu |
693 |
641 |
296.95 |
|
|
|
16 |
Bu |
536 |
496 |
23.46 |
|
|
|
17 |
Bu |
359 |
332 |
3.35 |
|
|
|
18 |
Bu |
111 |
102 |
4.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5077.5 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 4697.7 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.215 |
|
|
|
2 |
C |
0.215 |
|
|
|
3 |
Cl |
-0.207 |
|
|
|
4 |
Cl |
-0.207 |
|
|
|
5 |
F |
-0.004 |
|
|
|
6 |
F |
-0.004 |
|
|
|
7 |
F |
-0.004 |
|
|
|
8 |
F |
-0.004 |
|
|
|
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 |
-59.172 |
3.690 |
0.000 |
y |
3.690 |
-48.418 |
0.000 |
z |
0.000 |
0.000 |
-49.238 |
|
Traceless |
| x | y | z |
x |
-10.344 |
3.690 |
0.000 |
y |
3.690 |
5.787 |
0.000 |
z |
0.000 |
0.000 |
4.557 |
|
Polar |
3z2-r2 | 9.114 |
x2-y2 | -10.754 |
xy | 3.690 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.407 |
-0.469 |
0.000 |
y |
-0.469 |
2.853 |
0.000 |
z |
0.000 |
0.000 |
2.741 |
<r2> (average value of r
2) Å
2
<r2> |
353.086 |
(<r2>)1/2 |
18.791 |