Vibrational Frequencies calculated at B3PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3798 |
3640 |
65.51 |
|
|
|
2 |
A' |
1812 |
1737 |
134.37 |
|
|
|
3 |
A' |
1315 |
1261 |
194.29 |
|
|
|
4 |
A' |
891 |
854 |
156.00 |
|
|
|
5 |
A' |
653 |
625 |
73.34 |
|
|
|
6 |
A" |
607 |
582 |
109.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4538.3 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 4349.5 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.317 |
|
|
|
2 |
O |
-0.357 |
|
|
|
3 |
N |
0.306 |
|
|
|
4 |
O |
-0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.184 |
-1.612 |
0.000 |
1.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.998 |
0.569 |
0.000 |
y |
0.569 |
-17.847 |
0.000 |
z |
0.000 |
0.000 |
-15.646 |
|
Traceless |
| x | y | z |
x |
3.749 |
0.569 |
0.000 |
y |
0.569 |
-3.525 |
0.000 |
z |
0.000 |
0.000 |
-0.224 |
|
Polar |
3z2-r2 | -0.447 |
x2-y2 | 4.849 |
xy | 0.569 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
33.809 |
(<r2>)1/2 |
5.815 |