Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3247 |
3118 |
0.00 |
|
|
|
2 |
Ag |
1777 |
1707 |
0.00 |
|
|
|
3 |
Ag |
1317 |
1265 |
0.00 |
|
|
|
4 |
Ag |
1169 |
1123 |
0.00 |
|
|
|
5 |
Ag |
556 |
534 |
0.00 |
|
|
|
6 |
Au |
925 |
889 |
53.48 |
|
|
|
7 |
Au |
340 |
327 |
5.24 |
|
|
|
8 |
Bg |
806 |
774 |
0.00 |
|
|
|
9 |
Bu |
3239 |
3111 |
15.36 |
|
|
|
10 |
Bu |
1318 |
1266 |
29.49 |
|
|
|
11 |
Bu |
1193 |
1146 |
263.04 |
|
|
|
12 |
Bu |
317 |
304 |
11.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8102.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7780.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.110 |
|
|
|
2 |
C |
0.110 |
|
|
|
3 |
F |
-0.267 |
|
|
|
4 |
F |
-0.267 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.157 |
|
|
|
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 |
-18.676 |
-2.122 |
0.000 |
y |
-2.122 |
-24.645 |
0.000 |
z |
0.000 |
0.000 |
-21.807 |
|
Traceless |
| x | y | z |
x |
4.550 |
-2.122 |
0.000 |
y |
-2.122 |
-4.403 |
0.000 |
z |
0.000 |
0.000 |
-0.146 |
|
Polar |
3z2-r2 | -0.293 |
x2-y2 | 5.969 |
xy | -2.122 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.316 |
-0.514 |
0.000 |
y |
-0.514 |
4.477 |
0.000 |
z |
0.000 |
0.000 |
1.645 |
<r2> (average value of r
2) Å
2
<r2> |
80.591 |
(<r2>)1/2 |
8.977 |