Vibrational Frequencies calculated at B2PLYP/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 |
3337 |
3337 |
0.00 |
|
|
|
2 |
Ag |
1499 |
1499 |
0.00 |
|
|
|
3 |
Ag |
1345 |
1345 |
0.00 |
|
|
|
4 |
Ag |
1240 |
1240 |
0.00 |
|
|
|
5 |
Ag |
1067 |
1067 |
0.00 |
|
|
|
6 |
Ag |
846 |
846 |
0.00 |
|
|
|
7 |
Ag |
510 |
510 |
0.00 |
|
|
|
8 |
Ag |
359 |
359 |
0.00 |
|
|
|
9 |
Ag |
240 |
240 |
0.00 |
|
|
|
10 |
Au |
3343 |
3343 |
2.12 |
|
|
|
11 |
Au |
1400 |
1400 |
45.28 |
|
|
|
12 |
Au |
1268 |
1268 |
34.66 |
|
|
|
13 |
Au |
1256 |
1256 |
99.61 |
|
|
|
14 |
Au |
806 |
806 |
140.44 |
|
|
|
15 |
Au |
382 |
382 |
6.83 |
|
|
|
16 |
Au |
359 |
359 |
21.05 |
|
|
|
17 |
Au |
141 |
141 |
3.68 |
|
|
|
18 |
Au |
44 |
44 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9720.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9720.5 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.105 |
|
|
|
2 |
C |
0.105 |
|
|
|
3 |
H |
0.115 |
|
|
|
4 |
H |
0.115 |
|
|
|
5 |
F |
-0.052 |
|
|
|
6 |
F |
-0.052 |
|
|
|
7 |
Cl |
-0.168 |
|
|
|
8 |
Cl |
-0.168 |
|
|
|
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 |
-42.914 |
1.916 |
-3.533 |
y |
1.916 |
-48.690 |
3.779 |
z |
-3.533 |
3.779 |
-44.946 |
|
Traceless |
| x | y | z |
x |
3.904 |
1.916 |
-3.533 |
y |
1.916 |
-4.761 |
3.779 |
z |
-3.533 |
3.779 |
0.856 |
|
Polar |
3z2-r2 | 1.713 |
x2-y2 | 5.777 |
xy | 1.916 |
xz | -3.533 |
yz | 3.779 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.370 |
-1.038 |
0.673 |
y |
-1.038 |
5.249 |
-1.134 |
z |
0.673 |
-1.134 |
2.567 |
<r2> (average value of r
2) Å
2
<r2> |
271.831 |
(<r2>)1/2 |
16.487 |