Vibrational Frequencies calculated at M06-2X/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
839 |
839 |
0.00 |
|
|
|
2 |
A1' |
669 |
669 |
0.00 |
|
|
|
3 |
A2" |
987 |
987 |
421.67 |
|
|
|
4 |
A2" |
580 |
580 |
62.47 |
|
|
|
5 |
E' |
1052 |
1052 |
285.80 |
|
|
|
5 |
E' |
1052 |
1052 |
285.85 |
|
|
|
6 |
E' |
536 |
536 |
45.12 |
|
|
|
6 |
E' |
536 |
536 |
45.14 |
|
|
|
7 |
E' |
174 |
174 |
0.10 |
|
|
|
7 |
E' |
174 |
174 |
0.10 |
|
|
|
8 |
E" |
515 |
515 |
0.00 |
|
|
|
8 |
E" |
515 |
515 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3814.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3814.3 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 M06-2X/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.046 |
|
|
|
2 |
F |
-0.181 |
|
|
|
3 |
F |
-0.181 |
|
|
|
4 |
F |
-0.181 |
|
|
|
5 |
F |
-0.251 |
|
|
|
6 |
F |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.396 |
0.000 |
0.000 |
y |
0.000 |
-36.396 |
0.000 |
z |
0.000 |
0.000 |
-40.070 |
|
Traceless |
| x | y | z |
x |
1.837 |
0.000 |
0.000 |
y |
0.000 |
1.837 |
0.000 |
z |
0.000 |
0.000 |
-3.674 |
|
Polar |
3z2-r2 | -7.347 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.056 |
0.000 |
0.000 |
y |
0.000 |
3.051 |
0.000 |
z |
0.000 |
0.000 |
3.191 |
<r2> (average value of r
2) Å
2
<r2> |
131.873 |
(<r2>)1/2 |
11.484 |