Vibrational Frequencies calculated at HSEh1PBE/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 |
2849 |
2734 |
394.60 |
|
|
|
2 |
A1 |
1514 |
1453 |
118.56 |
|
|
|
3 |
A1 |
1236 |
1186 |
320.37 |
|
|
|
4 |
A1 |
482 |
463 |
31.62 |
|
|
|
5 |
E |
2852 |
2737 |
218.13 |
|
|
|
5 |
E |
2852 |
2737 |
218.18 |
|
|
|
6 |
E |
1504 |
1443 |
2.61 |
|
|
|
6 |
E |
1504 |
1443 |
2.61 |
|
|
|
7 |
E |
1194 |
1145 |
2.22 |
|
|
|
7 |
E |
1194 |
1145 |
2.22 |
|
|
|
8 |
E |
99 |
95 |
30.33 |
|
|
|
8 |
E |
99 |
95 |
30.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8689.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8338.2 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.670 |
|
|
|
2 |
O |
-0.681 |
|
|
|
3 |
C |
-0.385 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
0.132 |
|
|
|
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 |
7.243 |
7.243 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.268 |
0.000 |
0.000 |
y |
0.000 |
-19.268 |
0.000 |
z |
0.000 |
0.000 |
-6.807 |
|
Traceless |
| x | y | z |
x |
-6.230 |
0.000 |
0.000 |
y |
0.000 |
-6.230 |
0.000 |
z |
0.000 |
0.000 |
12.461 |
|
Polar |
3z2-r2 | 24.921 |
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 |
3.953 |
0.000 |
0.000 |
y |
0.000 |
3.953 |
0.000 |
z |
0.000 |
0.000 |
6.386 |
<r2> (average value of r
2) Å
2
<r2> |
72.593 |
(<r2>)1/2 |
8.520 |