Vibrational Frequencies calculated at mPW1PW91/6-31G*
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' |
2898 |
2748 |
171.79 |
188.27 |
0.33 |
0.50 |
2 |
A' |
1743 |
1653 |
77.22 |
14.31 |
0.73 |
0.84 |
3 |
A' |
1609 |
1526 |
10.09 |
21.31 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3124.8 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 2963.3 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.293 |
|
|
|
2 |
N |
-0.071 |
|
|
|
3 |
O |
-0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.441 |
0.890 |
0.000 |
1.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.836 |
-1.399 |
0.000 |
y |
-1.399 |
-11.583 |
0.000 |
z |
0.000 |
0.000 |
-10.316 |
|
Traceless |
| x | y | z |
x |
0.114 |
-1.399 |
0.000 |
y |
-1.399 |
-1.007 |
0.000 |
z |
0.000 |
0.000 |
0.893 |
|
Polar |
3z2-r2 | 1.787 |
x2-y2 | 0.747 |
xy | -1.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.549 |
-0.465 |
0.000 |
y |
-0.465 |
2.103 |
0.000 |
z |
0.000 |
0.000 |
0.851 |
<r2> (average value of r
2) Å
2
<r2> |
14.039 |
(<r2>)1/2 |
3.747 |