Vibrational Frequencies calculated at BLYP/6-31G*
| 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 |
2767 |
2745 |
494.85 |
|
|
|
| 2 |
A1 |
1494 |
1482 |
224.56 |
|
|
|
| 3 |
A1 |
1156 |
1147 |
332.36 |
|
|
|
| 4 |
A1 |
467 |
463 |
15.99 |
|
|
|
| 5 |
E |
2762 |
2740 |
129.16 |
|
|
|
| 5 |
E |
2762 |
2740 |
129.16 |
|
|
|
| 6 |
E |
1477 |
1465 |
10.80 |
|
|
|
| 6 |
E |
1477 |
1465 |
10.80 |
|
|
|
| 7 |
E |
1151 |
1142 |
41.48 |
|
|
|
| 7 |
E |
1151 |
1142 |
41.48 |
|
|
|
| 8 |
E |
59i |
59i |
6.11 |
|
|
|
| 8 |
E |
59i |
59i |
6.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8273.5 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 8206.5 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 BLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.538 |
|
|
|
| 2 |
O |
-0.603 |
|
|
|
| 3 |
C |
-0.127 |
|
|
|
| 4 |
H |
0.064 |
|
|
|
| 5 |
H |
0.064 |
|
|
|
| 6 |
H |
0.064 |
|
|
|
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 |
6.595 |
6.595 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.840 |
0.000 |
0.000 |
| y |
0.000 |
-19.840 |
0.000 |
| z |
0.000 |
0.000 |
-7.144 |
|
| Traceless |
| | x | y | z |
| x |
-6.348 |
0.000 |
0.000 |
| y |
0.000 |
-6.348 |
0.000 |
| z |
0.000 |
0.000 |
12.695 |
|
| Polar |
| 3z2-r2 | 25.391 |
| 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 |
6.605 |
0.000 |
0.000 |
| y |
0.000 |
6.606 |
0.000 |
| z |
0.000 |
0.000 |
8.473 |
<r2> (average value of r
2) Å
2
| <r2> |
74.057 |
| (<r2>)1/2 |
8.606 |