Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
2891 |
2745 |
344.34 |
|
|
|
2 |
A1 |
1555 |
1477 |
154.18 |
|
|
|
3 |
A1 |
1172 |
1113 |
274.85 |
|
|
|
4 |
A1 |
539 |
512 |
14.28 |
|
|
|
5 |
E |
2894 |
2748 |
153.35 |
|
|
|
5 |
E |
2894 |
2748 |
153.33 |
|
|
|
6 |
E |
1580 |
1500 |
2.89 |
|
|
|
6 |
E |
1580 |
1500 |
2.89 |
|
|
|
7 |
E |
1191 |
1131 |
9.62 |
|
|
|
7 |
E |
1191 |
1131 |
9.62 |
|
|
|
8 |
E |
138 |
131 |
30.06 |
|
|
|
8 |
E |
138 |
131 |
30.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8881.0 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 8433.4 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Na |
0.483 |
|
|
|
2 |
O |
-0.602 |
|
|
|
3 |
C |
-0.311 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.143 |
|
|
|
6 |
H |
0.143 |
|
|
|
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 |
6.166 |
6.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.343 |
0.000 |
0.000 |
y |
0.000 |
-19.343 |
0.000 |
z |
0.000 |
0.000 |
-6.338 |
|
Traceless |
| x | y | z |
x |
-6.503 |
0.000 |
0.000 |
y |
0.000 |
-6.503 |
0.000 |
z |
0.000 |
0.000 |
13.005 |
|
Polar |
3z2-r2 | 26.011 |
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 |
3.926 |
0.000 |
0.000 |
y |
0.000 |
3.926 |
0.001 |
z |
0.000 |
0.001 |
6.596 |
<r2> (average value of r
2) Å
2
<r2> |
71.412 |
(<r2>)1/2 |
8.451 |