Vibrational Frequencies calculated at M06-2X/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 |
2911 |
2780 |
228.28 |
|
|
|
2 |
A1 |
1493 |
1426 |
45.78 |
|
|
|
3 |
A1 |
1228 |
1173 |
260.37 |
|
|
|
4 |
A1 |
476 |
455 |
40.19 |
|
|
|
5 |
E |
2922 |
2791 |
143.30 |
|
|
|
5 |
E |
2922 |
2791 |
144.72 |
|
|
|
6 |
E |
1501 |
1434 |
0.58 |
|
|
|
6 |
E |
1501 |
1433 |
0.56 |
|
|
|
7 |
E |
1190 |
1136 |
0.00 |
|
|
|
7 |
E |
1190 |
1136 |
0.01 |
|
|
|
8 |
E |
107 |
102 |
43.17 |
|
|
|
8 |
E |
106 |
101 |
43.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8771.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8378.0 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 M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.634 |
|
|
|
2 |
O |
-0.639 |
|
|
|
3 |
C |
-0.088 |
|
|
|
4 |
H |
0.031 |
|
|
|
5 |
H |
0.031 |
|
|
|
6 |
H |
0.031 |
|
|
|
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 |
7.735 |
7.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.168 |
0.000 |
0.000 |
y |
0.000 |
-19.168 |
0.000 |
z |
0.000 |
0.000 |
-6.088 |
|
Traceless |
| x | y | z |
x |
-6.540 |
0.000 |
0.000 |
y |
0.000 |
-6.540 |
0.000 |
z |
0.000 |
0.000 |
13.080 |
|
Polar |
3z2-r2 | 26.160 |
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 |
3.969 |
0.000 |
0.000 |
y |
0.000 |
3.958 |
0.002 |
z |
0.000 |
0.002 |
5.056 |
<r2> (average value of r
2) Å
2
<r2> |
72.925 |
(<r2>)1/2 |
8.540 |