Vibrational Frequencies calculated at ROHF/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 |
Ag |
1403 |
1272 |
0.00 |
|
|
|
2 |
Ag |
1122 |
1018 |
0.00 |
|
|
|
3 |
Ag |
719 |
652 |
0.00 |
|
|
|
4 |
Ag |
423 |
384 |
0.00 |
|
|
|
5 |
Ag |
375 |
340 |
0.00 |
|
|
|
6 |
Ag |
267 |
242 |
0.00 |
|
|
|
7 |
Au |
1423 |
1290 |
314.67 |
|
|
|
8 |
Au |
361 |
327 |
4.95 |
|
|
|
9 |
Au |
219 |
199 |
6.23 |
|
|
|
10 |
Au |
67 |
61 |
0.14 |
|
|
|
11 |
Bg |
1390 |
1261 |
0.00 |
|
|
|
12 |
Bg |
554 |
503 |
0.00 |
|
|
|
13 |
Bg |
320 |
291 |
0.00 |
|
|
|
14 |
Bu |
1275 |
1156 |
366.64 |
|
|
|
15 |
Bu |
855 |
776 |
423.65 |
|
|
|
16 |
Bu |
610 |
553 |
29.40 |
|
|
|
17 |
Bu |
421 |
382 |
2.40 |
|
|
|
18 |
Bu |
173 |
157 |
4.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5987.4 cm
-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 5430.6 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 ROHF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.556 |
|
|
|
2 |
C |
0.556 |
|
|
|
3 |
Cl |
0.126 |
|
|
|
4 |
Cl |
0.126 |
|
|
|
5 |
F |
-0.341 |
|
|
|
6 |
F |
-0.341 |
|
|
|
7 |
F |
-0.341 |
|
|
|
8 |
F |
-0.341 |
|
|
|
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 |
-57.105 |
-0.271 |
0.000 |
y |
-0.271 |
-59.292 |
0.000 |
z |
0.000 |
0.000 |
-59.787 |
|
Traceless |
| x | y | z |
x |
2.435 |
-0.271 |
0.000 |
y |
-0.271 |
-0.846 |
0.000 |
z |
0.000 |
0.000 |
-1.589 |
|
Polar |
3z2-r2 | -3.177 |
x2-y2 | 2.187 |
xy | -0.271 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
318.919 |
(<r2>)1/2 |
17.858 |