Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3159 |
3118 |
0.00 |
|
|
|
2 |
Ag |
1590 |
1569 |
0.00 |
|
|
|
3 |
Ag |
1277 |
1261 |
0.00 |
|
|
|
4 |
Ag |
830 |
819 |
0.00 |
|
|
|
5 |
Ag |
346 |
342 |
0.00 |
|
|
|
6 |
Au |
902 |
890 |
54.04 |
|
|
|
7 |
Au |
206 |
203 |
0.10 |
|
|
|
8 |
Bg |
768 |
758 |
0.00 |
|
|
|
9 |
Bu |
3157 |
3116 |
14.24 |
|
|
|
10 |
Bu |
1200 |
1184 |
18.38 |
|
|
|
11 |
Bu |
793 |
783 |
136.47 |
|
|
|
12 |
Bu |
235 |
232 |
2.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7231.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7137.9 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.041 |
|
|
|
2 |
C |
0.041 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
Cl |
-0.182 |
|
|
|
6 |
Cl |
-0.182 |
|
|
|
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 |
-34.509 |
-0.940 |
0.000 |
y |
-0.940 |
-39.240 |
0.000 |
z |
0.000 |
0.000 |
-38.523 |
|
Traceless |
| x | y | z |
x |
4.373 |
-0.940 |
0.000 |
y |
-0.940 |
-2.724 |
0.000 |
z |
0.000 |
0.000 |
-1.649 |
|
Polar |
3z2-r2 | -3.297 |
x2-y2 | 4.731 |
xy | -0.940 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.871 |
0.617 |
0.000 |
y |
0.617 |
12.746 |
0.000 |
z |
0.000 |
0.000 |
5.699 |
<r2> (average value of r
2) Å
2
<r2> |
191.189 |
(<r2>)1/2 |
13.827 |