Vibrational Frequencies calculated at B97D3/cc-pVTZ
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 |
1207 |
1190 |
0.00 |
|
|
|
2 |
Ag |
970 |
956 |
0.00 |
|
|
|
3 |
Ag |
678 |
669 |
0.00 |
|
|
|
4 |
Ag |
408 |
402 |
0.00 |
|
|
|
5 |
Ag |
346 |
341 |
0.00 |
|
|
|
6 |
Ag |
241 |
237 |
0.00 |
|
|
|
7 |
Au |
1144 |
1128 |
386.17 |
|
|
|
8 |
Au |
362 |
357 |
0.31 |
|
|
|
9 |
Au |
220 |
217 |
1.26 |
|
|
|
10 |
Au |
65 |
64 |
0.07 |
|
|
|
11 |
Bg |
1130 |
1114 |
0.00 |
|
|
|
12 |
Bg |
522 |
515 |
0.00 |
|
|
|
13 |
Bg |
312 |
307 |
0.00 |
|
|
|
14 |
Bu |
1090 |
1075 |
344.16 |
|
|
|
15 |
Bu |
781 |
770 |
428.75 |
|
|
|
16 |
Bu |
590 |
582 |
8.74 |
|
|
|
17 |
Bu |
411 |
406 |
1.40 |
|
|
|
18 |
Bu |
162 |
160 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5319.2 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 5244.7 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.344 |
|
|
|
2 |
C |
0.344 |
|
|
|
3 |
Cl |
-0.097 |
|
|
|
4 |
Cl |
-0.097 |
|
|
|
5 |
F |
-0.123 |
|
|
|
6 |
F |
-0.123 |
|
|
|
7 |
F |
-0.123 |
|
|
|
8 |
F |
-0.123 |
|
|
|
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 |
-53.707 |
-0.495 |
0.000 |
y |
-0.495 |
-56.419 |
0.000 |
z |
0.000 |
0.000 |
-56.593 |
|
Traceless |
| x | y | z |
x |
2.799 |
-0.495 |
0.000 |
y |
-0.495 |
-1.269 |
0.000 |
z |
0.000 |
0.000 |
-1.530 |
|
Polar |
3z2-r2 | -3.061 |
x2-y2 | 2.712 |
xy | -0.495 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.383 |
-0.855 |
0.000 |
y |
-0.855 |
6.468 |
0.000 |
z |
0.000 |
0.000 |
6.004 |
<r2> (average value of r
2) Å
2
<r2> |
317.621 |
(<r2>)1/2 |
17.822 |