Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
2853 |
2729 |
371.93 |
|
|
|
2 |
A1 |
1500 |
1435 |
105.74 |
|
|
|
3 |
A1 |
1230 |
1177 |
316.62 |
|
|
|
4 |
A1 |
480 |
459 |
33.55 |
|
|
|
5 |
E |
2855 |
2731 |
208.05 |
|
|
|
5 |
E |
2855 |
2731 |
208.05 |
|
|
|
6 |
E |
1484 |
1420 |
2.90 |
|
|
|
6 |
E |
1484 |
1420 |
2.90 |
|
|
|
7 |
E |
1186 |
1134 |
1.48 |
|
|
|
7 |
E |
1186 |
1134 |
1.48 |
|
|
|
8 |
E |
99 |
95 |
31.69 |
|
|
|
8 |
E |
99 |
95 |
31.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8655.1 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8280.3 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.683 |
|
|
|
2 |
O |
-0.715 |
|
|
|
3 |
C |
-0.072 |
|
|
|
4 |
H |
0.035 |
|
|
|
5 |
H |
0.035 |
|
|
|
6 |
H |
0.035 |
|
|
|
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 |
7.321 |
7.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.151 |
0.000 |
0.000 |
y |
0.000 |
-19.151 |
0.000 |
z |
0.000 |
0.000 |
-6.704 |
|
Traceless |
| x | y | z |
x |
-6.223 |
0.000 |
0.000 |
y |
0.000 |
-6.223 |
0.000 |
z |
0.000 |
0.000 |
12.446 |
|
Polar |
3z2-r2 | 24.893 |
x2-y2 | 0.000 |
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 |
3.878 |
0.000 |
0.000 |
y |
0.000 |
3.878 |
0.001 |
z |
0.000 |
0.001 |
6.236 |
<r2> (average value of r
2) Å
2
<r2> |
72.657 |
(<r2>)1/2 |
8.524 |