Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3225 |
3081 |
19.73 |
|
|
|
2 |
A' |
1372 |
1310 |
80.70 |
|
|
|
3 |
A' |
1148 |
1097 |
224.86 |
|
|
|
4 |
A' |
878 |
839 |
188.15 |
|
|
|
5 |
A' |
797 |
761 |
93.52 |
|
|
|
6 |
A' |
528 |
505 |
84.58 |
|
|
|
7 |
A' |
459 |
438 |
54.87 |
|
|
|
8 |
A' |
352 |
336 |
38.92 |
|
|
|
9 |
A' |
250 |
239 |
0.79 |
|
|
|
10 |
A" |
3339 |
3190 |
13.77 |
|
|
|
11 |
A" |
981 |
938 |
238.02 |
|
|
|
12 |
A" |
806 |
770 |
0.24 |
|
|
|
13 |
A" |
441 |
421 |
0.18 |
|
|
|
14 |
A" |
354 |
338 |
14.37 |
|
|
|
15 |
A" |
191 |
183 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7560.0 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7222.1 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.545 |
|
|
|
2 |
C |
-0.709 |
|
|
|
3 |
F |
-0.382 |
|
|
|
4 |
F |
-0.438 |
|
|
|
5 |
F |
-0.438 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.020 |
0.800 |
0.000 |
0.800 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.587 |
0.186 |
0.000 |
y |
0.186 |
-33.231 |
0.000 |
z |
0.000 |
0.000 |
-33.358 |
|
Traceless |
| x | y | z |
x |
-4.293 |
0.186 |
0.000 |
y |
0.186 |
2.242 |
0.000 |
z |
0.000 |
0.000 |
2.051 |
|
Polar |
3z2-r2 | 4.103 |
x2-y2 | -4.357 |
xy | 0.186 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.089 |
-0.587 |
0.000 |
y |
-0.587 |
6.232 |
0.000 |
z |
0.000 |
0.000 |
4.538 |
<r2> (average value of r
2) Å
2
<r2> |
114.516 |
(<r2>)1/2 |
10.701 |