Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
246 |
236 |
0.00 |
|
|
|
2 |
Ag |
132 |
126 |
0.00 |
|
|
|
3 |
B1u |
245 |
234 |
108.33 |
|
|
|
4 |
B2u |
218 |
209 |
98.23 |
|
|
|
5 |
B3g |
207 |
198 |
0.00 |
|
|
|
6 |
B3u |
90 |
86 |
69.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 569.6 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 544.9 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.565 |
|
|
|
2 |
Cl |
-0.565 |
|
|
|
3 |
Cl |
-0.565 |
|
|
|
4 |
Na |
0.565 |
|
|
|
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 |
-38.416 |
0.000 |
0.000 |
y |
0.000 |
-14.974 |
0.000 |
z |
0.000 |
0.000 |
-63.596 |
|
Traceless |
| x | y | z |
x |
0.869 |
0.000 |
0.000 |
y |
0.000 |
36.032 |
0.000 |
z |
0.000 |
0.000 |
-36.901 |
|
Polar |
3z2-r2 | -73.802 |
x2-y2 | -23.442 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.909 |
0.000 |
0.000 |
y |
0.000 |
7.119 |
0.000 |
z |
0.000 |
0.000 |
7.555 |
<r2> (average value of r
2) Å
2
<r2> |
214.145 |
(<r2>)1/2 |
14.634 |