Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
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 |
2873 |
2751 |
276.37 |
|
|
|
2 |
A1 |
1497 |
1434 |
76.64 |
|
|
|
3 |
A1 |
1236 |
1184 |
279.34 |
|
|
|
4 |
A1 |
489 |
468 |
33.50 |
|
|
|
5 |
E |
2891 |
2769 |
133.68 |
|
|
|
5 |
E |
2891 |
2769 |
133.64 |
|
|
|
6 |
E |
1491 |
1428 |
1.99 |
|
|
|
6 |
E |
1491 |
1428 |
1.99 |
|
|
|
7 |
E |
1195 |
1144 |
1.20 |
|
|
|
7 |
E |
1195 |
1144 |
1.20 |
|
|
|
8 |
E |
117 |
112 |
35.19 |
|
|
|
8 |
E |
117 |
112 |
35.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8742.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8372.3 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 HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.515 |
|
|
|
2 |
O |
-0.449 |
|
|
|
3 |
C |
-0.270 |
|
|
|
4 |
H |
0.068 |
|
|
|
5 |
H |
0.068 |
|
|
|
6 |
H |
0.068 |
|
|
|
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 |
7.293 |
7.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.027 |
0.000 |
0.000 |
y |
0.000 |
-19.027 |
0.000 |
z |
0.000 |
0.000 |
-6.125 |
|
Traceless |
| x | y | z |
x |
-6.451 |
0.000 |
0.000 |
y |
0.000 |
-6.451 |
0.000 |
z |
0.000 |
0.000 |
12.902 |
|
Polar |
3z2-r2 | 25.804 |
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 |
4.109 |
0.000 |
0.000 |
y |
0.000 |
4.109 |
0.000 |
z |
0.000 |
0.000 |
5.324 |
<r2> (average value of r
2) Å
2
<r2> |
72.197 |
(<r2>)1/2 |
8.497 |