Vibrational Frequencies calculated at LSDA/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 |
Ag |
2993 |
2944 |
0.00 |
|
|
|
2 |
Ag |
1428 |
1405 |
0.00 |
|
|
|
3 |
Ag |
1142 |
1124 |
0.00 |
|
|
|
4 |
Ag |
1108 |
1090 |
0.00 |
|
|
|
5 |
Ag |
625 |
615 |
0.00 |
|
|
|
6 |
Ag |
356 |
351 |
0.00 |
|
|
|
7 |
Au |
1319 |
1297 |
53.62 |
|
|
|
8 |
Au |
1159 |
1141 |
382.89 |
|
|
|
9 |
Au |
193 |
190 |
2.19 |
|
|
|
10 |
Au |
78 |
77 |
2.11 |
|
|
|
11 |
Bg |
1345 |
1323 |
0.00 |
|
|
|
12 |
Bg |
1116 |
1098 |
0.00 |
|
|
|
13 |
Bg |
479 |
471 |
0.00 |
|
|
|
14 |
Bu |
3006 |
2957 |
53.37 |
|
|
|
15 |
Bu |
1271 |
1250 |
20.75 |
|
|
|
16 |
Bu |
1148 |
1129 |
216.43 |
|
|
|
17 |
Bu |
538 |
529 |
8.92 |
|
|
|
18 |
Bu |
393 |
386 |
44.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9848.4 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 9687.8 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.120 |
|
|
|
2 |
C |
0.120 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.228 |
|
|
|
5 |
F |
-0.174 |
|
|
|
6 |
F |
-0.174 |
|
|
|
7 |
F |
-0.174 |
|
|
|
8 |
F |
-0.174 |
|
|
|
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 |
-28.711 |
-2.464 |
0.000 |
y |
-2.464 |
-34.652 |
0.000 |
z |
0.000 |
0.000 |
-35.036 |
|
Traceless |
| x | y | z |
x |
6.133 |
-2.464 |
0.000 |
y |
-2.464 |
-2.778 |
0.000 |
z |
0.000 |
0.000 |
-3.355 |
|
Polar |
3z2-r2 | -6.709 |
x2-y2 | 5.941 |
xy | -2.464 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.635 |
-0.060 |
0.000 |
y |
-0.060 |
3.577 |
0.000 |
z |
0.000 |
0.000 |
3.707 |
<r2> (average value of r
2) Å
2
<r2> |
141.010 |
(<r2>)1/2 |
11.875 |