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' |
1952 |
1894 |
211.78 |
|
|
|
2 |
A' |
1337 |
1297 |
77.66 |
|
|
|
3 |
A' |
1255 |
1218 |
329.89 |
|
|
|
4 |
A' |
1102 |
1069 |
285.04 |
|
|
|
5 |
A' |
799 |
775 |
6.36 |
|
|
|
6 |
A' |
683 |
663 |
43.36 |
|
|
|
7 |
A' |
583 |
566 |
1.59 |
|
|
|
8 |
A' |
419 |
406 |
1.81 |
|
|
|
9 |
A' |
380 |
369 |
0.07 |
|
|
|
10 |
A' |
221 |
214 |
3.70 |
|
|
|
11 |
A" |
1203 |
1167 |
290.10 |
|
|
|
12 |
A" |
762 |
739 |
15.80 |
|
|
|
13 |
A" |
509 |
494 |
6.99 |
|
|
|
14 |
A" |
234 |
227 |
5.38 |
|
|
|
15 |
A" |
40 |
39 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5740.5 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5568.3 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.481 |
|
|
|
2 |
C |
0.199 |
|
|
|
3 |
O |
-0.122 |
|
|
|
4 |
F |
-0.131 |
|
|
|
5 |
F |
-0.146 |
|
|
|
6 |
F |
-0.146 |
|
|
|
7 |
F |
-0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.540 |
0.311 |
0.000 |
0.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.111 |
-1.165 |
0.000 |
y |
-1.165 |
-37.436 |
0.000 |
z |
0.000 |
0.000 |
-34.392 |
|
Traceless |
| x | y | z |
x |
-2.197 |
-1.165 |
0.000 |
y |
-1.165 |
-1.185 |
0.000 |
z |
0.000 |
0.000 |
3.382 |
|
Polar |
3z2-r2 | 6.764 |
x2-y2 | -0.675 |
xy | -1.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.046 |
0.194 |
0.000 |
y |
0.194 |
3.440 |
0.000 |
z |
0.000 |
0.000 |
2.731 |
<r2> (average value of r
2) Å
2
<r2> |
163.714 |
(<r2>)1/2 |
12.795 |