Vibrational Frequencies calculated at TPSSh/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' |
1854 |
1796 |
133.84 |
|
|
|
2 |
A' |
1270 |
1231 |
258.58 |
|
|
|
3 |
A' |
1257 |
1218 |
25.45 |
|
|
|
4 |
A' |
1102 |
1068 |
209.68 |
|
|
|
5 |
A' |
758 |
734 |
1.42 |
|
|
|
6 |
A' |
642 |
622 |
44.33 |
|
|
|
7 |
A' |
553 |
536 |
3.27 |
|
|
|
8 |
A' |
395 |
383 |
2.87 |
|
|
|
9 |
A' |
363 |
352 |
0.06 |
|
|
|
10 |
A' |
201 |
195 |
4.55 |
|
|
|
11 |
A" |
1222 |
1184 |
214.29 |
|
|
|
12 |
A" |
733 |
710 |
5.51 |
|
|
|
13 |
A" |
473 |
458 |
9.45 |
|
|
|
14 |
A" |
213 |
206 |
5.33 |
|
|
|
15 |
A" |
35 |
34 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5535.5 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5362.8 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 TPSSh/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.774 |
|
|
|
2 |
C |
0.609 |
|
|
|
3 |
O |
-0.388 |
|
|
|
4 |
F |
-0.251 |
|
|
|
5 |
F |
-0.253 |
|
|
|
6 |
F |
-0.253 |
|
|
|
7 |
F |
-0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.449 |
0.322 |
0.000 |
0.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.778 |
0.184 |
0.000 |
y |
0.184 |
2.907 |
0.000 |
z |
0.000 |
0.000 |
2.274 |
<r2> (average value of r
2) Å
2
<r2> |
166.937 |
(<r2>)1/2 |
12.920 |