Vibrational Frequencies calculated at PBEPBE/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' |
3020 |
2992 |
12.48 |
116.78 |
0.09 |
0.16 |
2 |
A' |
1438 |
1425 |
0.77 |
10.56 |
0.72 |
0.84 |
3 |
A' |
1241 |
1229 |
56.44 |
2.17 |
0.35 |
0.52 |
4 |
A' |
1055 |
1046 |
225.74 |
2.19 |
0.73 |
0.85 |
5 |
A' |
530 |
525 |
51.89 |
21.24 |
0.27 |
0.43 |
6 |
A' |
253 |
251 |
0.39 |
6.68 |
0.41 |
0.59 |
7 |
A" |
3107 |
3078 |
5.15 |
63.98 |
0.75 |
0.86 |
8 |
A" |
1203 |
1192 |
1.79 |
5.89 |
0.75 |
0.86 |
9 |
A" |
834 |
826 |
0.94 |
2.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6339.5 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6281.8 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
F |
-0.183 |
|
|
|
3 |
I |
-0.029 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.584 |
-0.782 |
0.000 |
1.766 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.706 |
-3.780 |
0.000 |
y |
-3.780 |
-38.721 |
0.000 |
z |
0.000 |
0.000 |
-39.822 |
|
Traceless |
| x | y | z |
x |
-0.435 |
-3.780 |
0.000 |
y |
-3.780 |
1.043 |
0.000 |
z |
0.000 |
0.000 |
-0.608 |
|
Polar |
3z2-r2 | -1.216 |
x2-y2 | -0.985 |
xy | -3.780 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.537 |
-0.617 |
0.000 |
y |
-0.617 |
8.038 |
0.000 |
z |
0.000 |
0.000 |
4.267 |
<r2> (average value of r
2) Å
2
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