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' |
3736 |
3574 |
61.68 |
|
|
|
2 |
A' |
1816 |
1737 |
131.98 |
|
|
|
3 |
A' |
1337 |
1279 |
194.70 |
|
|
|
4 |
A' |
892 |
853 |
157.55 |
|
|
|
5 |
A' |
651 |
623 |
73.52 |
|
|
|
6 |
A" |
614 |
588 |
111.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4522.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4327.0 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.397 |
|
|
0.350 |
2 |
O |
-0.438 |
|
|
-0.299 |
3 |
N |
0.309 |
|
|
0.029 |
4 |
O |
-0.268 |
|
|
-0.079 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.164 |
-1.616 |
0.000 |
1.624 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.098 |
0.618 |
0.000 |
2.187 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.972 |
0.591 |
0.000 |
y |
0.591 |
-17.885 |
0.000 |
z |
0.000 |
0.000 |
-15.677 |
|
Traceless |
| x | y | z |
x |
3.809 |
0.591 |
0.000 |
y |
0.591 |
-3.561 |
0.000 |
z |
0.000 |
0.000 |
-0.248 |
|
Polar |
3z2-r2 | -0.495 |
x2-y2 | 4.913 |
xy | 0.591 |
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> |
33.847 |
(<r2>)1/2 |
5.818 |