Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
2429 |
2332 |
54.66 |
|
|
|
2 |
A' |
1208 |
1160 |
190.62 |
|
|
|
3 |
A' |
1178 |
1131 |
286.43 |
|
|
|
4 |
A' |
1124 |
1079 |
27.69 |
|
|
|
5 |
A' |
838 |
805 |
45.61 |
|
|
|
6 |
A' |
741 |
712 |
4.81 |
|
|
|
7 |
A' |
515 |
495 |
2.01 |
|
|
|
8 |
A' |
411 |
395 |
12.08 |
|
|
|
9 |
A' |
277 |
266 |
0.62 |
|
|
|
10 |
A" |
2440 |
2343 |
77.96 |
|
|
|
11 |
A" |
1198 |
1150 |
189.58 |
|
|
|
12 |
A" |
852 |
818 |
41.15 |
|
|
|
13 |
A" |
514 |
493 |
2.81 |
|
|
|
14 |
A" |
264 |
254 |
1.29 |
|
|
|
15 |
A" |
167 |
160 |
4.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7077.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 6796.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.613 |
|
|
|
2 |
P |
0.081 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
F |
-0.257 |
|
|
|
5 |
F |
-0.257 |
|
|
|
6 |
H |
0.035 |
|
|
|
7 |
H |
0.035 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.375 |
0.821 |
0.000 |
1.602 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
128.968 |
(<r2>)1/2 |
11.356 |