Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
1613 |
1541 |
0.00 |
|
|
|
2 |
A1 |
753 |
719 |
0.00 |
|
|
|
3 |
A1 |
402 |
384 |
0.00 |
|
|
|
4 |
B1 |
160 |
153 |
0.00 |
|
|
|
5 |
B2 |
2167 |
2069 |
1089.01 |
|
|
|
6 |
B2 |
1071 |
1023 |
608.13 |
|
|
|
7 |
B2 |
597 |
570 |
20.08 |
|
|
|
8 |
E |
1280 |
1222 |
338.82 |
|
|
|
8 |
E |
1280 |
1222 |
338.82 |
|
|
|
9 |
E |
671 |
641 |
31.47 |
|
|
|
9 |
E |
671 |
641 |
31.47 |
|
|
|
10 |
E |
567 |
542 |
1.37 |
|
|
|
10 |
E |
567 |
542 |
1.37 |
|
|
|
11 |
E |
92 |
88 |
0.08 |
|
|
|
11 |
E |
92 |
88 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5991.0 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 5721.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
|
|
|
2 |
C |
0.403 |
|
|
|
3 |
C |
0.403 |
|
|
|
4 |
F |
-0.134 |
|
|
|
5 |
F |
-0.134 |
|
|
|
6 |
F |
-0.134 |
|
|
|
7 |
F |
-0.134 |
|
|
|
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 |
-36.298 |
0.000 |
0.000 |
y |
0.000 |
-36.298 |
0.000 |
z |
0.000 |
0.000 |
-38.217 |
|
Traceless |
| x | y | z |
x |
0.960 |
0.000 |
0.000 |
y |
0.000 |
0.960 |
0.000 |
z |
0.000 |
0.000 |
-1.919 |
|
Polar |
3z2-r2 | -3.838 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.620 |
0.000 |
0.000 |
y |
0.000 |
3.620 |
0.000 |
z |
0.000 |
0.000 |
8.911 |
<r2> (average value of r
2) Å
2
<r2> |
235.418 |
(<r2>)1/2 |
15.343 |