Vibrational Frequencies calculated at B97D3/3-21G
| 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 |
2772 |
2725 |
609.28 |
|
|
|
| 2 |
A1 |
1514 |
1488 |
307.13 |
|
|
|
| 3 |
A1 |
1115 |
1096 |
362.81 |
|
|
|
| 4 |
A1 |
471 |
463 |
3.93 |
|
|
|
| 5 |
E |
2766 |
2719 |
123.92 |
|
|
|
| 5 |
E |
2766 |
2719 |
123.92 |
|
|
|
| 6 |
E |
1537 |
1511 |
11.28 |
|
|
|
| 6 |
E |
1537 |
1511 |
11.28 |
|
|
|
| 7 |
E |
1148 |
1129 |
69.98 |
|
|
|
| 7 |
E |
1148 |
1129 |
70.00 |
|
|
|
| 8 |
E |
75 |
74 |
4.05 |
|
|
|
| 8 |
E |
75 |
74 |
4.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8463.3 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 8319.4 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 B97D3/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.489 |
|
|
|
| 2 |
O |
-0.614 |
|
|
|
| 3 |
C |
-0.267 |
|
|
|
| 4 |
H |
0.131 |
|
|
|
| 5 |
H |
0.131 |
|
|
|
| 6 |
H |
0.131 |
|
|
|
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 |
5.650 |
5.650 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.218 |
0.000 |
0.000 |
| y |
0.000 |
-20.218 |
0.000 |
| z |
0.000 |
0.000 |
-8.176 |
|
| Traceless |
| | x | y | z |
| x |
-6.021 |
0.000 |
0.000 |
| y |
0.000 |
-6.021 |
0.000 |
| z |
0.000 |
0.000 |
12.042 |
|
| Polar |
| 3z2-r2 | 24.084 |
| 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 |
7.671 |
0.000 |
0.000 |
| y |
0.000 |
7.671 |
0.001 |
| z |
0.000 |
0.001 |
9.905 |
<r2> (average value of r
2) Å
2
| <r2> |
74.480 |
| (<r2>)1/2 |
8.630 |