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' |
1870 |
1788 |
173.67 |
|
|
|
2 |
A' |
1418 |
1356 |
256.35 |
|
|
|
3 |
A' |
1361 |
1301 |
203.05 |
|
|
|
4 |
A' |
1241 |
1187 |
124.58 |
|
|
|
5 |
A' |
1234 |
1180 |
223.81 |
|
|
|
6 |
A' |
1061 |
1015 |
297.66 |
|
|
|
7 |
A' |
783 |
748 |
13.29 |
|
|
|
8 |
A' |
669 |
640 |
14.36 |
|
|
|
9 |
A' |
610 |
583 |
0.25 |
|
|
|
10 |
A' |
519 |
496 |
2.99 |
|
|
|
11 |
A' |
374 |
358 |
0.17 |
|
|
|
12 |
A' |
366 |
350 |
1.22 |
|
|
|
13 |
A' |
262 |
251 |
0.92 |
|
|
|
14 |
A' |
159 |
152 |
1.18 |
|
|
|
15 |
A" |
1192 |
1139 |
307.33 |
|
|
|
16 |
A" |
689 |
659 |
2.18 |
|
|
|
17 |
A" |
587 |
561 |
0.47 |
|
|
|
18 |
A" |
474 |
453 |
2.44 |
|
|
|
19 |
A" |
253 |
242 |
0.73 |
|
|
|
20 |
A" |
130 |
125 |
0.27 |
|
|
|
21 |
A" |
36 |
34 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7644.1 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7307.7 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 |
0.335 |
|
|
|
2 |
C |
-0.050 |
|
|
|
3 |
C |
0.503 |
|
|
|
4 |
F |
-0.106 |
|
|
|
5 |
F |
-0.094 |
|
|
|
6 |
F |
-0.141 |
|
|
|
7 |
F |
-0.143 |
|
|
|
8 |
F |
-0.152 |
|
|
|
9 |
F |
-0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.207 |
1.056 |
0.000 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.852 |
0.136 |
0.000 |
y |
0.136 |
-46.973 |
0.000 |
z |
0.000 |
0.000 |
-45.239 |
|
Traceless |
| x | y | z |
x |
-1.746 |
0.136 |
0.000 |
y |
0.136 |
-0.428 |
0.000 |
z |
0.000 |
0.000 |
2.174 |
|
Polar |
3z2-r2 | 4.348 |
x2-y2 | -0.879 |
xy | 0.136 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.449 |
0.395 |
0.000 |
y |
0.395 |
7.071 |
0.000 |
z |
0.000 |
0.000 |
4.082 |
<r2> (average value of r
2) Å
2
<r2> |
292.978 |
(<r2>)1/2 |
17.117 |