Vibrational Frequencies calculated at wB97X-D/LANL2DZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1854 |
1854 |
161.40 |
|
|
|
2 |
A' |
1357 |
1357 |
179.41 |
|
|
|
3 |
A' |
1273 |
1273 |
196.79 |
|
|
|
4 |
A' |
1166 |
1166 |
90.49 |
|
|
|
5 |
A' |
1132 |
1132 |
180.97 |
|
|
|
6 |
A' |
981 |
981 |
256.37 |
|
|
|
7 |
A' |
711 |
711 |
10.00 |
|
|
|
8 |
A' |
614 |
614 |
19.49 |
|
|
|
9 |
A' |
563 |
563 |
1.25 |
|
|
|
10 |
A' |
471 |
471 |
7.59 |
|
|
|
11 |
A' |
353 |
353 |
2.67 |
|
|
|
12 |
A' |
342 |
342 |
0.58 |
|
|
|
13 |
A' |
249 |
249 |
1.33 |
|
|
|
14 |
A' |
178 |
178 |
3.12 |
|
|
|
15 |
A" |
1094 |
1094 |
296.19 |
|
|
|
16 |
A" |
670 |
670 |
3.51 |
|
|
|
17 |
A" |
536 |
536 |
0.49 |
|
|
|
18 |
A" |
427 |
427 |
6.76 |
|
|
|
19 |
A" |
237 |
237 |
2.44 |
|
|
|
20 |
A" |
127 |
127 |
0.88 |
|
|
|
21 |
A" |
22 |
22 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7178.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7178.1 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.423 |
|
|
|
2 |
C |
0.148 |
|
|
|
3 |
C |
0.468 |
|
|
|
4 |
F |
-0.167 |
|
|
|
5 |
F |
-0.156 |
|
|
|
6 |
F |
-0.181 |
|
|
|
7 |
F |
-0.176 |
|
|
|
8 |
F |
-0.179 |
|
|
|
9 |
F |
-0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.172 |
1.199 |
0.000 |
1.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.799 |
0.145 |
0.000 |
y |
0.145 |
-51.227 |
0.000 |
z |
0.000 |
0.000 |
-46.894 |
|
Traceless |
| x | y | z |
x |
-2.739 |
0.145 |
0.000 |
y |
0.145 |
-1.881 |
0.000 |
z |
0.000 |
0.000 |
4.619 |
|
Polar |
3z2-r2 | 9.238 |
x2-y2 | -0.572 |
xy | 0.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.000 |
0.595 |
0.000 |
y |
0.595 |
6.491 |
0.000 |
z |
0.000 |
0.000 |
3.250 |
<r2> (average value of r
2) Å
2
<r2> |
307.199 |
(<r2>)1/2 |
17.527 |