Vibrational Frequencies calculated at HF/SDD
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 |
849 |
764 |
0.00 |
102.90 |
0.30 |
0.46 |
2 |
Ag |
380 |
342 |
0.00 |
4.92 |
0.36 |
0.53 |
3 |
B1u |
590 |
531 |
151.03 |
0.00 |
0.54 |
0.70 |
4 |
B2u |
251 |
226 |
104.48 |
0.00 |
0.11 |
0.20 |
5 |
B3g |
506 |
455 |
0.00 |
10.40 |
0.75 |
0.86 |
6 |
B3u |
97 |
87 |
164.52 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1336.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1203.0 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.830 |
|
|
|
2 |
Na |
0.830 |
|
|
|
3 |
O |
-0.830 |
|
|
|
4 |
O |
-0.830 |
|
|
|
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 |
-21.480 |
0.000 |
0.000 |
y |
0.000 |
-27.639 |
0.000 |
z |
0.000 |
0.000 |
12.527 |
|
Traceless |
| x | y | z |
x |
-13.924 |
0.000 |
0.000 |
y |
0.000 |
-23.163 |
0.000 |
z |
0.000 |
0.000 |
37.087 |
|
Polar |
3z2-r2 | 74.174 |
x2-y2 | 6.159 |
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 |
1.514 |
0.000 |
0.000 |
y |
0.000 |
4.714 |
0.000 |
z |
0.000 |
0.000 |
3.005 |
<r2> (average value of r
2) Å
2
<r2> |
98.592 |
(<r2>)1/2 |
9.929 |