Vibrational Frequencies calculated at BLYP/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 |
Ag |
2267 |
2097 |
0.00 |
|
|
|
| 2 |
Ag |
829 |
767 |
0.00 |
|
|
|
| 3 |
Ag |
345 |
319 |
0.00 |
|
|
|
| 4 |
Au |
250 |
232 |
1.12 |
|
|
|
| 5 |
Bu |
1367 |
1265 |
78.68 |
|
|
|
| 6 |
Bu |
278 |
257 |
6.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2668.3 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 2468.7 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.014 |
|
|
|
| 2 |
C |
-0.014 |
|
|
|
| 3 |
F |
0.014 |
|
|
|
| 4 |
F |
0.014 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.964 |
0.192 |
0.000 |
| y |
0.192 |
-16.013 |
0.000 |
| z |
0.000 |
0.000 |
-17.914 |
|
| Traceless |
| | x | y | z |
| x |
-1.001 |
0.192 |
0.000 |
| y |
0.192 |
1.926 |
0.000 |
| z |
0.000 |
0.000 |
-0.925 |
|
| Polar |
| 3z2-r2 | -1.851 |
| x2-y2 | -1.951 |
| xy | 0.192 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.674 |
-0.236 |
0.000 |
| y |
-0.236 |
3.877 |
0.000 |
| z |
0.000 |
0.000 |
0.470 |
<r2> (average value of r
2) Å
2
| <r2> |
81.986 |
| (<r2>)1/2 |
9.055 |