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' |
2488 |
2363 |
28.45 |
|
|
|
2 |
A' |
1246 |
1183 |
149.39 |
|
|
|
3 |
A' |
1187 |
1128 |
237.06 |
|
|
|
4 |
A' |
1151 |
1093 |
33.24 |
|
|
|
5 |
A' |
864 |
821 |
39.43 |
|
|
|
6 |
A' |
718 |
682 |
5.91 |
|
|
|
7 |
A' |
494 |
469 |
5.32 |
|
|
|
8 |
A' |
421 |
400 |
18.07 |
|
|
|
9 |
A' |
268 |
254 |
0.61 |
|
|
|
10 |
A" |
2491 |
2366 |
45.96 |
|
|
|
11 |
A" |
1237 |
1175 |
135.16 |
|
|
|
12 |
A" |
899 |
854 |
41.04 |
|
|
|
13 |
A" |
494 |
469 |
6.03 |
|
|
|
14 |
A" |
250 |
238 |
2.45 |
|
|
|
15 |
A" |
181 |
172 |
4.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7194.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 6831.8 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 |
C |
0.599 |
|
|
|
2 |
P |
0.118 |
|
|
|
3 |
F |
-0.290 |
|
|
|
4 |
F |
-0.291 |
|
|
|
5 |
F |
-0.291 |
|
|
|
6 |
H |
0.078 |
|
|
|
7 |
H |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.654 |
0.894 |
0.000 |
1.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.671 |
-2.215 |
0.000 |
y |
-2.215 |
-35.939 |
0.000 |
z |
0.000 |
0.000 |
-34.255 |
|
Traceless |
| x | y | z |
x |
1.426 |
-2.215 |
0.000 |
y |
-2.215 |
-1.976 |
0.000 |
z |
0.000 |
0.000 |
0.550 |
|
Polar |
3z2-r2 | 1.100 |
x2-y2 | 2.268 |
xy | -2.215 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.571 |
-0.204 |
0.000 |
y |
-0.204 |
3.927 |
0.000 |
z |
0.000 |
0.000 |
4.396 |
<r2> (average value of r
2) Å
2
<r2> |
128.382 |
(<r2>)1/2 |
11.331 |