Vibrational Frequencies calculated at B1B95/3-21G*
| 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 |
2896 |
2765 |
337.57 |
|
|
|
| 2 |
A1 |
1554 |
1484 |
153.24 |
|
|
|
| 3 |
A1 |
1174 |
1121 |
276.04 |
|
|
|
| 4 |
A1 |
552 |
527 |
12.99 |
|
|
|
| 5 |
E |
2901 |
2770 |
150.50 |
|
|
|
| 5 |
E |
2901 |
2770 |
150.50 |
|
|
|
| 6 |
E |
1577 |
1506 |
2.77 |
|
|
|
| 6 |
E |
1577 |
1506 |
2.77 |
|
|
|
| 7 |
E |
1189 |
1135 |
8.98 |
|
|
|
| 7 |
E |
1189 |
1135 |
8.97 |
|
|
|
| 8 |
E |
137 |
131 |
30.49 |
|
|
|
| 8 |
E |
137 |
131 |
30.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8891.3 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 8490.3 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 B1B95/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.476 |
|
|
|
| 2 |
O |
-0.596 |
|
|
|
| 3 |
C |
-0.294 |
|
|
|
| 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 |
6.148 |
6.148 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.346 |
0.000 |
0.000 |
| y |
0.000 |
-19.346 |
0.000 |
| z |
0.000 |
0.000 |
-6.313 |
|
| Traceless |
| | x | y | z |
| x |
-6.517 |
0.000 |
0.000 |
| y |
0.000 |
-6.517 |
0.000 |
| z |
0.000 |
0.000 |
13.033 |
|
| Polar |
| 3z2-r2 | 26.066 |
| 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 |
3.933 |
0.000 |
0.000 |
| y |
0.000 |
3.933 |
-0.000 |
| z |
0.000 |
-0.000 |
6.617 |
<r2> (average value of r
2) Å
2
| <r2> |
71.387 |
| (<r2>)1/2 |
8.449 |