Vibrational Frequencies calculated at B3LYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2389 |
2304 |
27.81 |
|
|
|
2 |
A1 |
1225 |
1181 |
352.13 |
|
|
|
3 |
A1 |
801 |
772 |
2.58 |
|
|
|
4 |
A1 |
515 |
497 |
6.96 |
|
|
|
5 |
E |
1185 |
1143 |
342.94 |
|
|
|
5 |
E |
1185 |
1142 |
342.96 |
|
|
|
6 |
E |
617 |
595 |
0.30 |
|
|
|
6 |
E |
617 |
595 |
0.30 |
|
|
|
7 |
E |
455 |
439 |
3.05 |
|
|
|
7 |
E |
455 |
439 |
3.05 |
|
|
|
8 |
E |
190 |
184 |
6.21 |
|
|
|
8 |
E |
190 |
184 |
6.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4911.5 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 4735.7 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.018 |
|
|
0.598 |
2 |
C |
0.222 |
|
|
0.250 |
3 |
N |
-0.443 |
|
|
-0.323 |
4 |
F |
-0.266 |
|
|
-0.175 |
5 |
F |
-0.266 |
|
|
-0.175 |
6 |
F |
-0.266 |
|
|
-0.175 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.179 |
1.179 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.003 |
0.000 |
-1.133 |
1.133 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.763 |
0.000 |
0.000 |
y |
0.000 |
-31.763 |
0.000 |
z |
0.000 |
0.000 |
-37.815 |
|
Traceless |
| x | y | z |
x |
3.026 |
0.000 |
0.000 |
y |
0.000 |
3.026 |
0.000 |
z |
0.000 |
0.000 |
-6.052 |
|
Polar |
3z2-r2 | -12.104 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.618 |
0.000 |
0.000 |
y |
0.000 |
3.618 |
0.000 |
z |
0.000 |
0.000 |
5.882 |
<r2> (average value of r
2) Å
2
<r2> |
127.104 |
(<r2>)1/2 |
11.274 |