Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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' |
2439 |
2334 |
23.03 |
|
|
|
2 |
A' |
1229 |
1176 |
185.74 |
|
|
|
3 |
A' |
1195 |
1143 |
286.00 |
|
|
|
4 |
A' |
1097 |
1050 |
14.37 |
|
|
|
5 |
A' |
820 |
784 |
32.36 |
|
|
|
6 |
A' |
766 |
733 |
8.19 |
|
|
|
7 |
A' |
531 |
508 |
1.93 |
|
|
|
8 |
A' |
424 |
405 |
10.32 |
|
|
|
9 |
A' |
280 |
268 |
0.60 |
|
|
|
10 |
A" |
2450 |
2345 |
41.10 |
|
|
|
11 |
A" |
1221 |
1168 |
174.44 |
|
|
|
12 |
A" |
846 |
810 |
34.35 |
|
|
|
13 |
A" |
531 |
508 |
2.54 |
|
|
|
14 |
A" |
265 |
254 |
1.19 |
|
|
|
15 |
A" |
168 |
161 |
4.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7130.3 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 6823.7 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.291 |
|
|
|
2 |
P |
-0.221 |
|
|
|
3 |
F |
-0.092 |
|
|
|
4 |
F |
-0.100 |
|
|
|
5 |
F |
-0.100 |
|
|
|
6 |
H |
0.110 |
|
|
|
7 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.160 |
0.785 |
0.000 |
1.401 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.738 |
-2.029 |
0.000 |
y |
-2.029 |
-35.098 |
0.000 |
z |
0.000 |
0.000 |
-33.557 |
|
Traceless |
| x | y | z |
x |
0.590 |
-2.029 |
0.000 |
y |
-2.029 |
-1.451 |
0.000 |
z |
0.000 |
0.000 |
0.861 |
|
Polar |
3z2-r2 | 1.722 |
x2-y2 | 1.360 |
xy | -2.029 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.070 |
-0.106 |
0.000 |
y |
-0.106 |
4.964 |
0.000 |
z |
0.000 |
0.000 |
5.214 |
<r2> (average value of r
2) Å
2
<r2> |
126.890 |
(<r2>)1/2 |
11.265 |