Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3230 |
3067 |
16.54 |
|
|
|
2 |
A' |
1444 |
1371 |
104.21 |
|
|
|
3 |
A' |
1233 |
1170 |
206.22 |
|
|
|
4 |
A' |
996 |
945 |
196.53 |
|
|
|
5 |
A' |
864 |
820 |
44.44 |
|
|
|
6 |
A' |
704 |
669 |
187.78 |
|
|
|
7 |
A' |
474 |
450 |
52.57 |
|
|
|
8 |
A' |
395 |
375 |
29.87 |
|
|
|
9 |
A' |
275 |
261 |
0.12 |
|
|
|
10 |
A" |
3322 |
3155 |
6.13 |
|
|
|
11 |
A" |
1085 |
1030 |
199.24 |
|
|
|
12 |
A" |
851 |
808 |
9.15 |
|
|
|
13 |
A" |
447 |
425 |
1.42 |
|
|
|
14 |
A" |
373 |
354 |
13.96 |
|
|
|
15 |
A" |
158 |
150 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7924.7 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 7525.3 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.273 |
|
|
|
2 |
C |
-0.970 |
|
|
|
3 |
F |
-0.273 |
|
|
|
4 |
F |
-0.266 |
|
|
|
5 |
F |
-0.266 |
|
|
|
6 |
H |
0.251 |
|
|
|
7 |
H |
0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.052 |
0.375 |
0.000 |
0.379 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.815 |
0.115 |
0.000 |
y |
0.115 |
-33.004 |
0.000 |
z |
0.000 |
0.000 |
-32.172 |
|
Traceless |
| x | y | z |
x |
-3.227 |
0.115 |
0.000 |
y |
0.115 |
0.990 |
0.000 |
z |
0.000 |
0.000 |
2.237 |
|
Polar |
3z2-r2 | 4.475 |
x2-y2 | -2.812 |
xy | 0.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.720 |
-0.653 |
0.000 |
y |
-0.653 |
4.543 |
0.000 |
z |
0.000 |
0.000 |
3.241 |
<r2> (average value of r
2) Å
2
<r2> |
112.603 |
(<r2>)1/2 |
10.611 |