Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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' |
3122 |
3084 |
15.25 |
|
|
|
2 |
A' |
1317 |
1301 |
77.35 |
|
|
|
3 |
A' |
1115 |
1102 |
198.19 |
|
|
|
4 |
A' |
847 |
837 |
154.36 |
|
|
|
5 |
A' |
770 |
761 |
84.50 |
|
|
|
6 |
A' |
479 |
473 |
40.80 |
|
|
|
7 |
A' |
449 |
444 |
58.25 |
|
|
|
8 |
A' |
335 |
331 |
44.30 |
|
|
|
9 |
A' |
249 |
246 |
0.78 |
|
|
|
10 |
A" |
3227 |
3188 |
8.04 |
|
|
|
11 |
A" |
946 |
934 |
196.66 |
|
|
|
12 |
A" |
771 |
762 |
0.03 |
|
|
|
13 |
A" |
430 |
424 |
0.28 |
|
|
|
14 |
A" |
347 |
342 |
10.66 |
|
|
|
15 |
A" |
185 |
183 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7294.0 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 7205.7 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.720 |
|
|
|
2 |
C |
-0.366 |
|
|
|
3 |
F |
-0.197 |
|
|
|
4 |
F |
-0.187 |
|
|
|
5 |
F |
-0.187 |
|
|
|
6 |
H |
0.108 |
|
|
|
7 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.099 |
0.415 |
0.000 |
0.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.930 |
0.322 |
0.000 |
y |
0.322 |
-33.222 |
0.000 |
z |
0.000 |
0.000 |
-32.994 |
|
Traceless |
| x | y | z |
x |
-3.822 |
0.322 |
0.000 |
y |
0.322 |
1.740 |
0.000 |
z |
0.000 |
0.000 |
2.082 |
|
Polar |
3z2-r2 | 4.164 |
x2-y2 | -3.708 |
xy | 0.322 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.937 |
-0.615 |
0.000 |
y |
-0.615 |
6.327 |
0.000 |
z |
0.000 |
0.000 |
4.755 |
<r2> (average value of r
2) Å
2
<r2> |
114.051 |
(<r2>)1/2 |
10.679 |