Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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' |
1778 |
1762 |
101.67 |
|
|
|
2 |
A' |
1348 |
1335 |
193.06 |
|
|
|
3 |
A' |
1314 |
1302 |
151.98 |
|
|
|
4 |
A' |
1205 |
1194 |
110.94 |
|
|
|
5 |
A' |
1196 |
1186 |
77.50 |
|
|
|
6 |
A' |
1001 |
992 |
193.50 |
|
|
|
7 |
A' |
711 |
705 |
8.68 |
|
|
|
8 |
A' |
612 |
607 |
13.89 |
|
|
|
9 |
A' |
565 |
560 |
1.31 |
|
|
|
10 |
A' |
472 |
467 |
4.15 |
|
|
|
11 |
A' |
351 |
348 |
1.98 |
|
|
|
12 |
A' |
337 |
334 |
0.27 |
|
|
|
13 |
A' |
234 |
232 |
0.45 |
|
|
|
14 |
A' |
190 |
189 |
2.08 |
|
|
|
15 |
A" |
1165 |
1154 |
229.28 |
|
|
|
16 |
A" |
655 |
649 |
4.16 |
|
|
|
17 |
A" |
543 |
538 |
0.00 |
|
|
|
18 |
A" |
430 |
427 |
2.13 |
|
|
|
19 |
A" |
232 |
230 |
0.72 |
|
|
|
20 |
A" |
123 |
122 |
0.19 |
|
|
|
21 |
A" |
6i |
6i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7228.0 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7162.3 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.534 |
|
|
|
2 |
C |
0.078 |
|
|
|
3 |
C |
0.701 |
|
|
|
4 |
F |
-0.209 |
|
|
|
5 |
F |
-0.202 |
|
|
|
6 |
F |
-0.213 |
|
|
|
7 |
F |
-0.230 |
|
|
|
8 |
F |
-0.230 |
|
|
|
9 |
F |
-0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.772 |
0.605 |
0.000 |
0.981 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.016 |
0.112 |
0.000 |
y |
0.112 |
-47.234 |
0.000 |
z |
0.000 |
0.000 |
-44.959 |
|
Traceless |
| x | y | z |
x |
-0.920 |
0.112 |
0.000 |
y |
0.112 |
-1.246 |
0.000 |
z |
0.000 |
0.000 |
2.166 |
|
Polar |
3z2-r2 | 4.332 |
x2-y2 | 0.218 |
xy | 0.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.852 |
0.750 |
0.000 |
y |
0.750 |
4.793 |
0.000 |
z |
0.000 |
0.000 |
2.609 |
<r2> (average value of r
2) Å
2
<r2> |
299.359 |
(<r2>)1/2 |
17.302 |