Vibrational Frequencies calculated at HSEh1PBE/3-21G
| 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 |
2865 |
2760 |
455.59 |
|
|
|
| 2 |
A1 |
1551 |
1494 |
219.42 |
|
|
|
| 3 |
A1 |
1190 |
1146 |
318.30 |
|
|
|
| 4 |
A1 |
519 |
500 |
9.40 |
|
|
|
| 5 |
E |
2864 |
2759 |
151.19 |
|
|
|
| 5 |
E |
2864 |
2759 |
151.16 |
|
|
|
| 6 |
E |
1573 |
1516 |
4.92 |
|
|
|
| 6 |
E |
1573 |
1516 |
4.92 |
|
|
|
| 7 |
E |
1188 |
1145 |
18.03 |
|
|
|
| 7 |
E |
1188 |
1145 |
18.04 |
|
|
|
| 8 |
E |
115 |
111 |
21.04 |
|
|
|
| 8 |
E |
115 |
111 |
21.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8803.7 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8480.6 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.550 |
|
|
|
| 2 |
O |
-0.673 |
|
|
|
| 3 |
C |
-0.293 |
|
|
|
| 4 |
H |
0.138 |
|
|
|
| 5 |
H |
0.138 |
|
|
|
| 6 |
H |
0.138 |
|
|
|
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 |
6.033 |
6.033 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.646 |
0.000 |
0.000 |
| y |
0.000 |
-19.646 |
0.000 |
| z |
0.000 |
0.000 |
-7.653 |
|
| Traceless |
| | x | y | z |
| x |
-5.997 |
0.000 |
0.000 |
| y |
0.000 |
-5.997 |
0.000 |
| z |
0.000 |
0.000 |
11.994 |
|
| Polar |
| 3z2-r2 | 23.988 |
| 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 |
4.496 |
0.000 |
0.000 |
| y |
0.000 |
4.497 |
0.000 |
| z |
0.000 |
0.000 |
8.291 |
<r2> (average value of r
2) Å
2
| <r2> |
72.310 |
| (<r2>)1/2 |
8.504 |