Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
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 |
1873 |
1796 |
0.00 |
|
|
|
2 |
Ag |
1078 |
1033 |
0.00 |
|
|
|
3 |
Ag |
624 |
598 |
0.00 |
|
|
|
4 |
Ag |
436 |
418 |
0.00 |
|
|
|
5 |
Ag |
288 |
276 |
0.00 |
|
|
|
6 |
Au |
389 |
373 |
16.37 |
|
|
|
7 |
Au |
27 |
26 |
0.94 |
|
|
|
8 |
Bg |
737 |
706 |
0.00 |
|
|
|
9 |
Bu |
1904 |
1825 |
456.39 |
|
|
|
10 |
Bu |
782 |
750 |
527.57 |
|
|
|
11 |
Bu |
501 |
480 |
6.47 |
|
|
|
12 |
Bu |
208 |
199 |
4.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4422.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 4239.0 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 B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.439 |
|
|
|
2 |
C |
0.439 |
|
|
|
3 |
O |
-0.404 |
|
|
|
4 |
O |
-0.404 |
|
|
|
5 |
Cl |
-0.035 |
|
|
|
6 |
Cl |
-0.035 |
|
|
|
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 |
-48.933 |
4.125 |
0.000 |
y |
4.125 |
-47.747 |
0.000 |
z |
0.000 |
0.000 |
-44.198 |
|
Traceless |
| x | y | z |
x |
-2.960 |
4.125 |
0.000 |
y |
4.125 |
-1.182 |
0.000 |
z |
0.000 |
0.000 |
4.142 |
|
Polar |
3z2-r2 | 8.283 |
x2-y2 | -1.185 |
xy | 4.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.627 |
1.893 |
0.000 |
y |
1.893 |
9.838 |
0.000 |
z |
0.000 |
0.000 |
5.740 |
<r2> (average value of r
2) Å
2
<r2> |
241.779 |
(<r2>)1/2 |
15.549 |