Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
3787 |
3636 |
86.49 |
|
|
|
2 |
A' |
1805 |
1733 |
172.08 |
|
|
|
3 |
A' |
1310 |
1258 |
192.83 |
|
|
|
4 |
A' |
865 |
830 |
176.79 |
|
|
|
5 |
A' |
652 |
626 |
97.75 |
|
|
|
6 |
A" |
601 |
577 |
118.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4509.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4329.5 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.338 |
|
|
|
2 |
O |
-0.143 |
|
|
|
3 |
N |
-0.132 |
|
|
|
4 |
O |
-0.064 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.154 |
-1.684 |
0.000 |
1.691 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.340 |
0.570 |
0.000 |
y |
0.570 |
-18.616 |
0.000 |
z |
0.000 |
0.000 |
-16.224 |
|
Traceless |
| x | y | z |
x |
4.080 |
0.570 |
0.000 |
y |
0.570 |
-3.834 |
0.000 |
z |
0.000 |
0.000 |
-0.246 |
|
Polar |
3z2-r2 | -0.492 |
x2-y2 | 5.276 |
xy | 0.570 |
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> |
34.176 |
(<r2>)1/2 |
5.846 |