Vibrational Frequencies calculated at HF/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 |
3345 |
3026 |
0.00 |
|
|
|
2 |
Ag |
1570 |
1420 |
0.00 |
|
|
|
3 |
Ag |
1470 |
1330 |
0.00 |
|
|
|
4 |
Ag |
1248 |
1128 |
0.00 |
|
|
|
5 |
Ag |
1189 |
1076 |
0.00 |
|
|
|
6 |
Ag |
907 |
820 |
0.00 |
|
|
|
7 |
Ag |
562 |
509 |
0.00 |
|
|
|
8 |
Ag |
409 |
370 |
0.00 |
|
|
|
9 |
Ag |
292 |
264 |
0.00 |
|
|
|
10 |
Au |
3357 |
3036 |
20.36 |
|
|
|
11 |
Au |
1475 |
1334 |
44.18 |
|
|
|
12 |
Au |
1374 |
1242 |
61.90 |
|
|
|
13 |
Au |
1248 |
1129 |
335.99 |
|
|
|
14 |
Au |
842 |
761 |
273.24 |
|
|
|
15 |
Au |
439 |
397 |
3.98 |
|
|
|
16 |
Au |
406 |
367 |
37.52 |
|
|
|
17 |
Au |
188 |
170 |
1.92 |
|
|
|
18 |
Au |
80 |
73 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10200.1 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9225.0 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.079 |
|
|
|
2 |
C |
0.079 |
|
|
|
3 |
H |
0.276 |
|
|
|
4 |
H |
0.276 |
|
|
|
5 |
F |
-0.279 |
|
|
|
6 |
F |
-0.279 |
|
|
|
7 |
Cl |
-0.076 |
|
|
|
8 |
Cl |
-0.076 |
|
|
|
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 |
-47.200 |
-0.827 |
-4.266 |
y |
-0.827 |
-51.096 |
-0.609 |
z |
-4.266 |
-0.609 |
-49.519 |
|
Traceless |
| x | y | z |
x |
3.107 |
-0.827 |
-4.266 |
y |
-0.827 |
-2.736 |
-0.609 |
z |
-4.266 |
-0.609 |
-0.371 |
|
Polar |
3z2-r2 | -0.742 |
x2-y2 | 3.896 |
xy | -0.827 |
xz | -4.266 |
yz | -0.609 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.971 |
-1.564 |
0.889 |
y |
-1.564 |
7.203 |
-1.667 |
z |
0.889 |
-1.667 |
5.438 |
<r2> (average value of r
2) Å
2
<r2> |
254.252 |
(<r2>)1/2 |
15.945 |