Vibrational Frequencies calculated at B3PW91/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' |
1758 |
1695 |
321.88 |
|
|
|
| 2 |
A' |
884 |
852 |
3.60 |
|
|
|
| 3 |
A' |
694 |
669 |
82.18 |
|
|
|
| 4 |
A' |
403 |
389 |
49.21 |
|
|
|
| 5 |
A' |
221 |
213 |
1.88 |
|
|
|
| 6 |
A" |
433 |
418 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2196.1 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 2117.7 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 B3PW91/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.055 |
|
|
|
| 2 |
O |
-0.111 |
|
|
|
| 3 |
N |
0.156 |
|
|
|
| 4 |
O |
-0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.199 |
-0.212 |
0.000 |
0.291 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.074 |
1.500 |
0.000 |
| y |
1.500 |
-29.456 |
0.000 |
| z |
0.000 |
0.000 |
-27.559 |
|
| Traceless |
| | x | y | z |
| x |
0.433 |
1.500 |
0.000 |
| y |
1.500 |
-1.640 |
0.000 |
| z |
0.000 |
0.000 |
1.206 |
|
| Polar |
| 3z2-r2 | 2.412 |
| x2-y2 | 1.382 |
| xy | 1.500 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.116 |
0.604 |
0.000 |
| y |
0.604 |
3.901 |
0.000 |
| z |
0.000 |
0.000 |
2.033 |
<r2> (average value of r
2) Å
2
| <r2> |
88.480 |
| (<r2>)1/2 |
9.406 |