Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
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' |
1993 |
1916 |
223.85 |
|
|
|
2 |
A' |
1380 |
1327 |
83.40 |
|
|
|
3 |
A' |
1298 |
1248 |
342.21 |
|
|
|
4 |
A' |
1136 |
1092 |
289.09 |
|
|
|
5 |
A' |
821 |
789 |
6.03 |
|
|
|
6 |
A' |
697 |
671 |
47.07 |
|
|
|
7 |
A' |
595 |
572 |
1.73 |
|
|
|
8 |
A' |
426 |
410 |
1.91 |
|
|
|
9 |
A' |
387 |
372 |
0.06 |
|
|
|
10 |
A' |
221 |
212 |
3.72 |
|
|
|
11 |
A" |
1243 |
1195 |
300.45 |
|
|
|
12 |
A" |
777 |
747 |
15.21 |
|
|
|
13 |
A" |
518 |
498 |
7.66 |
|
|
|
14 |
A" |
234 |
225 |
5.48 |
|
|
|
15 |
A" |
38 |
37 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5881.5 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5655.1 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.499 |
|
|
|
2 |
C |
0.218 |
|
|
|
3 |
O |
-0.141 |
|
|
|
4 |
F |
-0.136 |
|
|
|
5 |
F |
-0.152 |
|
|
|
6 |
F |
-0.152 |
|
|
|
7 |
F |
-0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.594 |
0.319 |
0.000 |
0.674 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.082 |
-1.219 |
0.000 |
y |
-1.219 |
-37.305 |
0.000 |
z |
0.000 |
0.000 |
-34.358 |
|
Traceless |
| x | y | z |
x |
-2.251 |
-1.219 |
0.000 |
y |
-1.219 |
-1.085 |
0.000 |
z |
0.000 |
0.000 |
3.336 |
|
Polar |
3z2-r2 | 6.672 |
x2-y2 | -0.777 |
xy | -1.219 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.993 |
0.196 |
0.000 |
y |
0.196 |
3.377 |
0.000 |
z |
0.000 |
0.000 |
2.705 |
<r2> (average value of r
2) Å
2
<r2> |
162.063 |
(<r2>)1/2 |
12.730 |