Vibrational Frequencies calculated at B3LYP/TZVP
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 |
1248 |
1205 |
0.00 |
|
|
|
2 |
Ag |
1025 |
990 |
0.00 |
|
|
|
3 |
Ag |
700 |
676 |
0.00 |
|
|
|
4 |
Ag |
428 |
413 |
0.00 |
|
|
|
5 |
Ag |
356 |
343 |
0.00 |
|
|
|
6 |
Ag |
246 |
238 |
0.00 |
|
|
|
7 |
Au |
1180 |
1139 |
412.34 |
|
|
|
8 |
Au |
372 |
359 |
0.42 |
|
|
|
9 |
Au |
226 |
218 |
1.90 |
|
|
|
10 |
Au |
63 |
60 |
0.22 |
|
|
|
11 |
Bg |
1172 |
1132 |
0.00 |
|
|
|
12 |
Bg |
538 |
520 |
0.00 |
|
|
|
13 |
Bg |
319 |
308 |
0.00 |
|
|
|
14 |
Bu |
1127 |
1088 |
376.35 |
|
|
|
15 |
Bu |
818 |
790 |
415.08 |
|
|
|
16 |
Bu |
607 |
586 |
11.13 |
|
|
|
17 |
Bu |
428 |
413 |
0.11 |
|
|
|
18 |
Bu |
165 |
159 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5507.5 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5317.0 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.250 |
|
|
|
2 |
C |
0.250 |
|
|
|
3 |
Cl |
-0.011 |
|
|
|
4 |
Cl |
-0.011 |
|
|
|
5 |
F |
-0.119 |
|
|
|
6 |
F |
-0.119 |
|
|
|
7 |
F |
-0.119 |
|
|
|
8 |
F |
-0.119 |
|
|
|
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 |
-53.826 |
-1.066 |
0.000 |
y |
-1.066 |
-58.074 |
0.000 |
z |
0.000 |
0.000 |
-58.437 |
|
Traceless |
| x | y | z |
x |
4.429 |
-1.066 |
0.000 |
y |
-1.066 |
-1.942 |
0.000 |
z |
0.000 |
0.000 |
-2.487 |
|
Polar |
3z2-r2 | -4.973 |
x2-y2 | 4.247 |
xy | -1.066 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.787 |
-0.693 |
0.000 |
y |
-0.693 |
5.925 |
0.000 |
z |
0.000 |
0.000 |
5.692 |
<r2> (average value of r
2) Å
2
<r2> |
317.573 |
(<r2>)1/2 |
17.821 |