Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
2426 |
2336 |
31.72 |
|
|
|
2 |
A' |
1187 |
1143 |
225.09 |
|
|
|
3 |
A' |
1165 |
1122 |
325.64 |
|
|
|
4 |
A' |
1096 |
1056 |
19.94 |
|
|
|
5 |
A' |
821 |
790 |
49.36 |
|
|
|
6 |
A' |
748 |
721 |
5.19 |
|
|
|
7 |
A' |
524 |
505 |
1.65 |
|
|
|
8 |
A' |
416 |
400 |
12.08 |
|
|
|
9 |
A' |
281 |
270 |
0.75 |
|
|
|
10 |
A" |
2434 |
2344 |
44.85 |
|
|
|
11 |
A" |
1172 |
1129 |
214.65 |
|
|
|
12 |
A" |
841 |
810 |
44.15 |
|
|
|
13 |
A" |
523 |
504 |
2.36 |
|
|
|
14 |
A" |
270 |
260 |
0.98 |
|
|
|
15 |
A" |
165 |
159 |
4.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7033.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6774.3 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.386 |
|
|
|
2 |
P |
0.166 |
|
|
|
3 |
F |
-0.193 |
|
|
|
4 |
F |
-0.198 |
|
|
|
5 |
F |
-0.198 |
|
|
|
6 |
H |
0.019 |
|
|
|
7 |
H |
0.019 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.645 |
0.779 |
0.000 |
1.820 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.888 |
-2.049 |
0.000 |
y |
-2.049 |
-36.106 |
0.000 |
z |
0.000 |
0.000 |
-34.459 |
|
Traceless |
| x | y | z |
x |
1.394 |
-2.049 |
0.000 |
y |
-2.049 |
-1.932 |
0.000 |
z |
0.000 |
0.000 |
0.538 |
|
Polar |
3z2-r2 | 1.076 |
x2-y2 | 2.218 |
xy | -2.049 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.598 |
-0.138 |
0.000 |
y |
-0.138 |
4.793 |
0.000 |
z |
0.000 |
0.000 |
5.081 |
<r2> (average value of r
2) Å
2
<r2> |
128.549 |
(<r2>)1/2 |
11.338 |