Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
| 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' |
1652 |
1634 |
300.11 |
|
|
|
| 2 |
A' |
1057 |
1045 |
96.25 |
|
|
|
| 3 |
A' |
759 |
750 |
76.90 |
|
|
|
| 4 |
A' |
313 |
309 |
106.12 |
|
|
|
| 5 |
A' |
154 |
153 |
12.38 |
|
|
|
| 6 |
A" |
492 |
487 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2214.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2188.7 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 PBEPBEultrafine/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.078 |
|
|
|
| 2 |
O |
-0.022 |
|
|
|
| 3 |
N |
0.154 |
|
|
|
| 4 |
O |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.889 |
0.598 |
0.000 |
1.071 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.212 |
1.449 |
0.000 |
| y |
1.449 |
-28.782 |
0.000 |
| z |
0.000 |
0.000 |
-27.849 |
|
| Traceless |
| | x | y | z |
| x |
-0.897 |
1.449 |
0.000 |
| y |
1.449 |
-0.252 |
0.000 |
| z |
0.000 |
0.000 |
1.148 |
|
| Polar |
| 3z2-r2 | 2.297 |
| x2-y2 | -0.430 |
| xy | 1.449 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.703 |
1.555 |
0.000 |
| y |
1.555 |
4.462 |
0.000 |
| z |
0.000 |
0.000 |
2.024 |
<r2> (average value of r
2) Å
2
| <r2> |
98.148 |
| (<r2>)1/2 |
9.907 |