Vibrational Frequencies calculated at B3LYP/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' |
3236 |
2888 |
7.12 |
47.41 |
0.16 |
0.27 |
2 |
A' |
1636 |
1460 |
0.31 |
14.32 |
0.73 |
0.84 |
3 |
A' |
1392 |
1242 |
75.27 |
3.16 |
0.71 |
0.83 |
4 |
A' |
1212 |
1082 |
74.38 |
3.40 |
0.74 |
0.85 |
5 |
A' |
606 |
541 |
33.25 |
19.27 |
0.33 |
0.49 |
6 |
A' |
292 |
260 |
1.87 |
5.25 |
0.52 |
0.69 |
7 |
A" |
3348 |
2988 |
7.32 |
38.43 |
0.75 |
0.86 |
8 |
A" |
1300 |
1160 |
3.33 |
9.10 |
0.75 |
0.86 |
9 |
A" |
927 |
827 |
0.50 |
4.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6974.5 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6224.1 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.098 |
|
|
|
2 |
F |
-0.062 |
|
|
|
3 |
I |
-0.028 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.042 |
-1.415 |
0.000 |
1.757 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.357 |
-2.017 |
0.000 |
y |
-2.017 |
-35.935 |
0.000 |
z |
0.000 |
0.000 |
-36.478 |
|
Traceless |
| x | y | z |
x |
-0.150 |
-2.017 |
0.000 |
y |
-2.017 |
0.483 |
0.000 |
z |
0.000 |
0.000 |
-0.332 |
|
Polar |
3z2-r2 | -0.664 |
x2-y2 | -0.422 |
xy | -2.017 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.303 |
-0.448 |
0.000 |
y |
-0.448 |
4.533 |
0.000 |
z |
0.000 |
0.000 |
1.011 |
<r2> (average value of r
2) Å
2
<r2> |
121.888 |
(<r2>)1/2 |
11.040 |