Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
1772 |
1741 |
163.60 |
|
|
|
2 |
A' |
1334 |
1311 |
233.13 |
|
|
|
3 |
A' |
1276 |
1254 |
226.33 |
|
|
|
4 |
A' |
1167 |
1147 |
151.72 |
|
|
|
5 |
A' |
1136 |
1117 |
183.56 |
|
|
|
6 |
A' |
992 |
975 |
325.58 |
|
|
|
7 |
A' |
731 |
718 |
8.00 |
|
|
|
8 |
A' |
628 |
617 |
12.74 |
|
|
|
9 |
A' |
573 |
563 |
0.17 |
|
|
|
10 |
A' |
487 |
479 |
3.05 |
|
|
|
11 |
A' |
356 |
350 |
0.28 |
|
|
|
12 |
A' |
349 |
343 |
1.09 |
|
|
|
13 |
A' |
253 |
249 |
0.72 |
|
|
|
14 |
A' |
168 |
165 |
1.32 |
|
|
|
15 |
A" |
1086 |
1067 |
320.29 |
|
|
|
16 |
A" |
612 |
602 |
0.68 |
|
|
|
17 |
A" |
532 |
523 |
1.44 |
|
|
|
18 |
A" |
440 |
432 |
2.06 |
|
|
|
19 |
A" |
235 |
231 |
0.68 |
|
|
|
20 |
A" |
117 |
115 |
0.30 |
|
|
|
21 |
A" |
14 |
14 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7128.2 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 7005.6 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.520 |
|
|
|
2 |
C |
0.188 |
|
|
|
3 |
C |
0.881 |
|
|
|
4 |
F |
-0.242 |
|
|
|
5 |
F |
-0.251 |
|
|
|
6 |
F |
-0.286 |
|
|
|
7 |
F |
-0.295 |
|
|
|
8 |
F |
-0.257 |
|
|
|
9 |
F |
-0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.232 |
1.099 |
0.000 |
1.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.038 |
0.157 |
0.000 |
y |
0.157 |
-48.339 |
0.000 |
z |
0.000 |
0.000 |
-46.169 |
|
Traceless |
| x | y | z |
x |
-1.784 |
0.157 |
0.000 |
y |
0.157 |
-0.735 |
0.000 |
z |
0.000 |
0.000 |
2.519 |
|
Polar |
3z2-r2 | 5.038 |
x2-y2 | -0.699 |
xy | 0.157 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.269 |
0.413 |
0.000 |
y |
0.413 |
8.151 |
0.000 |
z |
0.000 |
0.000 |
4.806 |
<r2> (average value of r
2) Å
2
<r2> |
301.560 |
(<r2>)1/2 |
17.365 |