Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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' |
1263 |
1224 |
306.81 |
|
|
|
2 |
A' |
1183 |
1146 |
331.26 |
|
|
|
3 |
A' |
1006 |
975 |
31.02 |
|
|
|
4 |
A' |
881 |
854 |
4.97 |
|
|
|
5 |
A' |
679 |
658 |
10.59 |
|
|
|
6 |
A' |
577 |
560 |
2.58 |
|
|
|
7 |
A' |
433 |
419 |
0.50 |
|
|
|
8 |
A' |
258 |
250 |
1.10 |
|
|
|
9 |
A" |
1219 |
1181 |
371.06 |
|
|
|
10 |
A" |
601 |
582 |
3.16 |
|
|
|
11 |
A" |
424 |
411 |
0.00 |
|
|
|
12 |
A" |
133 |
129 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4328.1 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 4193.5 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.739 |
|
|
|
2 |
O |
-0.157 |
|
|
|
3 |
F |
-0.192 |
|
|
|
4 |
F |
-0.475 |
|
|
|
5 |
F |
-0.457 |
|
|
|
6 |
F |
-0.457 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.302 |
0.231 |
0.000 |
0.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.260 |
0.029 |
0.000 |
y |
0.029 |
-30.907 |
0.000 |
z |
0.000 |
0.000 |
-31.054 |
|
Traceless |
| x | y | z |
x |
-0.279 |
0.029 |
0.000 |
y |
0.029 |
0.250 |
0.000 |
z |
0.000 |
0.000 |
0.030 |
|
Polar |
3z2-r2 | 0.059 |
x2-y2 | -0.353 |
xy | 0.029 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.061 |
0.556 |
0.000 |
y |
0.556 |
4.185 |
0.000 |
z |
0.000 |
0.000 |
3.398 |
<r2> (average value of r
2) Å
2
<r2> |
120.268 |
(<r2>)1/2 |
10.967 |