Vibrational Frequencies calculated at wB97X-D/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 |
A' |
3110 |
2973 |
20.10 |
|
|
|
2 |
A' |
1464 |
1400 |
0.71 |
|
|
|
3 |
A' |
1329 |
1271 |
166.53 |
|
|
|
4 |
A' |
1218 |
1164 |
195.33 |
|
|
|
5 |
A' |
1164 |
1113 |
147.92 |
|
|
|
6 |
A' |
879 |
840 |
43.20 |
|
|
|
7 |
A' |
735 |
703 |
34.93 |
|
|
|
8 |
A' |
587 |
561 |
13.75 |
|
|
|
9 |
A' |
529 |
506 |
7.37 |
|
|
|
10 |
A' |
365 |
349 |
0.04 |
|
|
|
11 |
A' |
248 |
237 |
3.57 |
|
|
|
12 |
A" |
1368 |
1308 |
8.38 |
|
|
|
13 |
A" |
1237 |
1182 |
403.65 |
|
|
|
14 |
A" |
1167 |
1116 |
95.74 |
|
|
|
15 |
A" |
589 |
563 |
0.61 |
|
|
|
16 |
A" |
419 |
400 |
0.87 |
|
|
|
17 |
A" |
214 |
205 |
2.36 |
|
|
|
18 |
A" |
69 |
66 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8344.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7977.7 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.446 |
|
|
|
2 |
C |
0.302 |
|
|
|
3 |
F |
-0.144 |
|
|
|
4 |
F |
-0.154 |
|
|
|
5 |
F |
-0.154 |
|
|
|
6 |
F |
-0.172 |
|
|
|
7 |
F |
-0.172 |
|
|
|
8 |
H |
0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.472 |
-0.055 |
0.000 |
1.473 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.691 |
-0.868 |
0.000 |
y |
-0.868 |
-38.221 |
0.000 |
z |
0.000 |
0.000 |
-38.059 |
|
Traceless |
| x | y | z |
x |
4.449 |
-0.868 |
0.000 |
y |
-0.868 |
-2.346 |
0.000 |
z |
0.000 |
0.000 |
-2.103 |
|
Polar |
3z2-r2 | -4.206 |
x2-y2 | 4.530 |
xy | -0.868 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.864 |
0.026 |
0.000 |
y |
0.026 |
3.956 |
0.000 |
z |
0.000 |
0.000 |
4.052 |
<r2> (average value of r
2) Å
2
<r2> |
166.694 |
(<r2>)1/2 |
12.911 |