Vibrational Frequencies calculated at B1B95/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' |
1977 |
1892 |
707.30 |
11.03 |
0.24 |
0.39 |
| 2 |
A' |
625 |
598 |
121.07 |
3.10 |
0.45 |
0.62 |
| 3 |
A' |
339 |
325 |
90.91 |
17.64 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1470.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1407.1 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.215 |
|
|
|
| 2 |
N |
0.131 |
|
|
|
| 3 |
O |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.006 |
1.884 |
0.000 |
2.135 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.889 |
0.251 |
0.000 |
| y |
0.251 |
-22.681 |
0.000 |
| z |
0.000 |
0.000 |
-22.390 |
|
| Traceless |
| | x | y | z |
| x |
-1.353 |
0.251 |
0.000 |
| y |
0.251 |
0.459 |
0.000 |
| z |
0.000 |
0.000 |
0.894 |
|
| Polar |
| 3z2-r2 | 1.789 |
| x2-y2 | -1.208 |
| xy | 0.251 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.278 |
2.010 |
0.000 |
| y |
2.010 |
6.013 |
0.000 |
| z |
0.000 |
0.000 |
1.693 |
<r2> (average value of r
2) Å
2
| <r2> |
60.917 |
| (<r2>)1/2 |
7.805 |