Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1247 |
1231 |
518.26 |
|
|
|
2 |
A1 |
948 |
936 |
120.04 |
|
|
|
3 |
A1 |
678 |
669 |
0.02 |
|
|
|
4 |
A1 |
321 |
317 |
46.30 |
|
|
|
5 |
A1 |
179 |
176 |
24.60 |
|
|
|
6 |
A2 |
107 |
105 |
0.00 |
|
|
|
7 |
B1 |
824 |
813 |
8.93 |
|
|
|
8 |
B1 |
103 |
101 |
50.86 |
|
|
|
9 |
B2 |
1497 |
1477 |
709.62 |
|
|
|
10 |
B2 |
702 |
693 |
2.82 |
|
|
|
11 |
B2 |
347 |
343 |
101.72 |
|
|
|
12 |
B2 |
332 |
328 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3642.3 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 3594.9 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.262 |
|
|
|
2 |
O |
-0.885 |
|
|
|
3 |
O |
-0.825 |
|
|
|
4 |
O |
-0.825 |
|
|
|
5 |
Na |
0.636 |
|
|
|
6 |
Na |
0.636 |
|
|
|
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 |
8.288 |
8.288 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.903 |
0.000 |
0.000 |
y |
0.000 |
-1.505 |
0.000 |
z |
0.000 |
0.000 |
-39.065 |
|
Traceless |
| x | y | z |
x |
-11.618 |
0.000 |
0.000 |
y |
0.000 |
33.980 |
0.000 |
z |
0.000 |
0.000 |
-22.361 |
|
Polar |
3z2-r2 | -44.723 |
x2-y2 | -30.398 |
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 |
5.113 |
0.000 |
0.000 |
y |
0.000 |
9.519 |
0.000 |
z |
0.000 |
0.000 |
7.638 |
<r2> (average value of r
2) Å
2
<r2> |
182.071 |
(<r2>)1/2 |
13.493 |