Vibrational Frequencies calculated at B3LYPultrafine/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' |
1303 |
1264 |
318.35 |
|
|
|
2 |
A' |
1216 |
1179 |
357.56 |
|
|
|
3 |
A' |
988 |
958 |
18.29 |
|
|
|
4 |
A' |
884 |
857 |
4.09 |
|
|
|
5 |
A' |
675 |
654 |
11.67 |
|
|
|
6 |
A' |
576 |
559 |
3.69 |
|
|
|
7 |
A' |
432 |
419 |
0.56 |
|
|
|
8 |
A' |
255 |
248 |
1.45 |
|
|
|
9 |
A" |
1266 |
1228 |
400.21 |
|
|
|
10 |
A" |
599 |
581 |
4.90 |
|
|
|
11 |
A" |
424 |
412 |
0.01 |
|
|
|
12 |
A" |
131 |
127 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4373.7 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 4242.5 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.552 |
|
|
|
2 |
O |
-0.074 |
|
|
|
3 |
F |
-0.098 |
|
|
|
4 |
F |
-0.124 |
|
|
|
5 |
F |
-0.127 |
|
|
|
6 |
F |
-0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.358 |
0.214 |
0.000 |
0.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.532 |
0.045 |
0.000 |
y |
0.045 |
-30.005 |
0.000 |
z |
0.000 |
0.000 |
-30.146 |
|
Traceless |
| x | y | z |
x |
-0.456 |
0.045 |
0.000 |
y |
0.045 |
0.333 |
0.000 |
z |
0.000 |
0.000 |
0.123 |
|
Polar |
3z2-r2 | 0.246 |
x2-y2 | -0.526 |
xy | 0.045 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.717 |
0.594 |
0.000 |
y |
0.594 |
3.027 |
0.000 |
z |
0.000 |
0.000 |
2.061 |
<r2> (average value of r
2) Å
2
<r2> |
119.901 |
(<r2>)1/2 |
10.950 |