Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3179 |
3074 |
15.67 |
|
|
|
2 |
A' |
1377 |
1331 |
75.67 |
|
|
|
3 |
A' |
1146 |
1108 |
222.71 |
|
|
|
4 |
A' |
856 |
827 |
178.88 |
|
|
|
5 |
A' |
778 |
752 |
106.21 |
|
|
|
6 |
A' |
542 |
524 |
88.58 |
|
|
|
7 |
A' |
461 |
445 |
56.67 |
|
|
|
8 |
A' |
353 |
341 |
41.31 |
|
|
|
9 |
A' |
251 |
243 |
0.94 |
|
|
|
10 |
A" |
3284 |
3175 |
8.40 |
|
|
|
11 |
A" |
963 |
931 |
228.14 |
|
|
|
12 |
A" |
811 |
785 |
0.14 |
|
|
|
13 |
A" |
445 |
430 |
0.04 |
|
|
|
14 |
A" |
360 |
348 |
17.07 |
|
|
|
15 |
A" |
203 |
196 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7503.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7254.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.343 |
|
|
|
2 |
C |
-0.711 |
|
|
|
3 |
F |
-0.328 |
|
|
|
4 |
F |
-0.319 |
|
|
|
5 |
F |
-0.319 |
|
|
|
6 |
H |
0.166 |
|
|
|
7 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.002 |
0.865 |
0.000 |
0.865 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.568 |
0.378 |
0.000 |
y |
0.378 |
-33.656 |
0.000 |
z |
0.000 |
0.000 |
-33.659 |
|
Traceless |
| x | y | z |
x |
-3.911 |
0.378 |
0.000 |
y |
0.378 |
1.957 |
0.000 |
z |
0.000 |
0.000 |
1.953 |
|
Polar |
3z2-r2 | 3.907 |
x2-y2 | -3.912 |
xy | 0.378 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.808 |
-0.707 |
0.000 |
y |
-0.707 |
5.432 |
0.000 |
z |
0.000 |
0.000 |
3.887 |
<r2> (average value of r
2) Å
2
<r2> |
114.666 |
(<r2>)1/2 |
10.708 |