Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1666 |
1649 |
223.85 |
|
|
|
| 2 |
A' |
998 |
988 |
47.40 |
|
|
|
| 3 |
A' |
778 |
770 |
49.19 |
|
|
|
| 4 |
A' |
308 |
305 |
100.69 |
|
|
|
| 5 |
A' |
165 |
163 |
20.21 |
|
|
|
| 6 |
A" |
490 |
485 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2202.4 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2179.7 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 PBEPBE/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.056 |
|
|
|
| 2 |
O |
-0.132 |
|
|
|
| 3 |
N |
0.335 |
|
|
|
| 4 |
O |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.624 |
0.502 |
0.000 |
0.801 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.239 |
1.275 |
0.000 |
| y |
1.275 |
-27.939 |
0.000 |
| z |
0.000 |
0.000 |
-27.380 |
|
| Traceless |
| | x | y | z |
| x |
-0.579 |
1.275 |
0.000 |
| y |
1.275 |
-0.129 |
0.000 |
| z |
0.000 |
0.000 |
0.709 |
|
| Polar |
| 3z2-r2 | 1.417 |
| x2-y2 | -0.300 |
| xy | 1.275 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.052 |
1.044 |
0.000 |
| y |
1.044 |
4.223 |
0.000 |
| z |
0.000 |
0.000 |
2.617 |
<r2> (average value of r
2) Å
2
| <r2> |
92.807 |
| (<r2>)1/2 |
9.634 |