Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
2671 |
2440 |
38.95 |
|
|
|
2 |
A' |
1335 |
1219 |
39.55 |
|
|
|
3 |
A' |
1235 |
1128 |
89.60 |
|
|
|
4 |
A' |
1091 |
997 |
149.44 |
|
|
|
5 |
A' |
889 |
812 |
25.66 |
|
|
|
6 |
A' |
689 |
629 |
14.84 |
|
|
|
7 |
A' |
455 |
416 |
2.44 |
|
|
|
8 |
A' |
385 |
352 |
2.04 |
|
|
|
9 |
A' |
254 |
232 |
0.58 |
|
|
|
10 |
A" |
2714 |
2480 |
42.10 |
|
|
|
11 |
A" |
1248 |
1140 |
93.56 |
|
|
|
12 |
A" |
889 |
812 |
23.08 |
|
|
|
13 |
A" |
451 |
412 |
2.54 |
|
|
|
14 |
A" |
250 |
228 |
0.51 |
|
|
|
15 |
A" |
113 |
104 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7333.6 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 6700.0 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.112 |
|
|
|
2 |
P |
0.265 |
|
|
|
3 |
F |
-0.080 |
|
|
|
4 |
F |
-0.079 |
|
|
|
5 |
F |
-0.079 |
|
|
|
6 |
H |
-0.070 |
|
|
|
7 |
H |
-0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.582 |
0.541 |
0.000 |
0.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.139 |
-1.229 |
0.000 |
y |
-1.229 |
-30.563 |
0.000 |
z |
0.000 |
0.000 |
-29.984 |
|
Traceless |
| x | y | z |
x |
0.135 |
-1.229 |
0.000 |
y |
-1.229 |
-0.502 |
0.000 |
z |
0.000 |
0.000 |
0.367 |
|
Polar |
3z2-r2 | 0.734 |
x2-y2 | 0.424 |
xy | -1.229 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.497 |
-0.325 |
0.000 |
y |
-0.325 |
2.436 |
0.000 |
z |
0.000 |
0.000 |
2.750 |
<r2> (average value of r
2) Å
2
<r2> |
135.499 |
(<r2>)1/2 |
11.640 |