Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
1297 |
1236 |
0.00 |
|
|
|
2 |
Ag |
1080 |
1029 |
0.00 |
|
|
|
3 |
Ag |
708 |
675 |
0.00 |
|
|
|
4 |
Ag |
446 |
425 |
0.00 |
|
|
|
5 |
Ag |
358 |
341 |
0.00 |
|
|
|
6 |
Ag |
253 |
241 |
0.00 |
|
|
|
7 |
Au |
1223 |
1165 |
406.04 |
|
|
|
8 |
Au |
379 |
361 |
0.42 |
|
|
|
9 |
Au |
224 |
213 |
1.45 |
|
|
|
10 |
Au |
61 |
58 |
0.22 |
|
|
|
11 |
Bg |
1212 |
1155 |
0.00 |
|
|
|
12 |
Bg |
545 |
519 |
0.00 |
|
|
|
13 |
Bg |
324 |
309 |
0.00 |
|
|
|
14 |
Bu |
1161 |
1106 |
395.25 |
|
|
|
15 |
Bu |
858 |
817 |
393.05 |
|
|
|
16 |
Bu |
608 |
579 |
13.30 |
|
|
|
17 |
Bu |
439 |
418 |
1.06 |
|
|
|
18 |
Bu |
167 |
159 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5670.8 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 5402.0 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.199 |
|
|
|
2 |
C |
0.199 |
|
|
|
3 |
Cl |
0.200 |
|
|
|
4 |
Cl |
0.200 |
|
|
|
5 |
F |
-0.199 |
|
|
|
6 |
F |
-0.199 |
|
|
|
7 |
F |
-0.199 |
|
|
|
8 |
F |
-0.199 |
|
|
|
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 |
-53.475 |
-1.126 |
0.000 |
y |
-1.126 |
-57.662 |
0.000 |
z |
0.000 |
0.000 |
-58.009 |
|
Traceless |
| x | y | z |
x |
4.361 |
-1.126 |
0.000 |
y |
-1.126 |
-1.920 |
0.000 |
z |
0.000 |
0.000 |
-2.440 |
|
Polar |
3z2-r2 | -4.881 |
x2-y2 | 4.188 |
xy | -1.126 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.877 |
-0.735 |
0.000 |
y |
-0.735 |
6.509 |
0.000 |
z |
0.000 |
0.000 |
6.299 |
<r2> (average value of r
2) Å
2
<r2> |
313.828 |
(<r2>)1/2 |
17.715 |