Vibrational Frequencies calculated at HF/aug-cc-pVTZ
| 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 |
3002 |
2733 |
238.13 |
|
|
|
| 2 |
A1 |
1605 |
1461 |
34.64 |
|
|
|
| 3 |
A1 |
1290 |
1174 |
282.41 |
|
|
|
| 4 |
A1 |
467 |
425 |
48.01 |
|
|
|
| 5 |
E |
2990 |
2722 |
211.36 |
|
|
|
| 5 |
E |
2990 |
2722 |
211.36 |
|
|
|
| 6 |
E |
1611 |
1467 |
0.22 |
|
|
|
| 6 |
E |
1611 |
1467 |
0.22 |
|
|
|
| 7 |
E |
1287 |
1171 |
2.35 |
|
|
|
| 7 |
E |
1287 |
1171 |
2.35 |
|
|
|
| 8 |
E |
124 |
113 |
49.45 |
|
|
|
| 8 |
E |
124 |
113 |
49.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9193.8 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 8370.1 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 HF/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.964 |
|
|
|
| 2 |
O |
-1.129 |
|
|
|
| 3 |
C |
-0.700 |
|
|
|
| 4 |
H |
0.289 |
|
|
|
| 5 |
H |
0.289 |
|
|
|
| 6 |
H |
0.289 |
|
|
|
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 |
8.052 |
8.052 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.756 |
0.000 |
0.000 |
| y |
0.000 |
-18.756 |
0.000 |
| z |
0.000 |
0.000 |
-6.226 |
|
| Traceless |
| | x | y | z |
| x |
-6.265 |
0.000 |
0.000 |
| y |
0.000 |
-6.265 |
0.000 |
| z |
0.000 |
0.000 |
12.531 |
|
| Polar |
| 3z2-r2 | 25.062 |
| 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 |
3.784 |
0.000 |
0.000 |
| y |
0.000 |
3.784 |
0.000 |
| z |
0.000 |
0.000 |
4.546 |
<r2> (average value of r
2) Å
2
| <r2> |
72.544 |
| (<r2>)1/2 |
8.517 |