Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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' |
3309 |
3006 |
56.17 |
173.50 |
0.31 |
0.48 |
2 |
A' |
1939 |
1761 |
72.85 |
16.48 |
0.49 |
0.66 |
3 |
A' |
1709 |
1552 |
39.10 |
5.47 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 3478.2 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 3160.0 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.293 |
|
|
|
2 |
N |
0.039 |
|
|
|
3 |
O |
-0.332 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.524 |
1.095 |
0.000 |
1.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.904 |
-1.592 |
0.000 |
y |
-1.592 |
-11.761 |
0.000 |
z |
0.000 |
0.000 |
-10.573 |
|
Traceless |
| x | y | z |
x |
0.263 |
-1.592 |
0.000 |
y |
-1.592 |
-1.023 |
0.000 |
z |
0.000 |
0.000 |
0.759 |
|
Polar |
3z2-r2 | 1.518 |
x2-y2 | 0.857 |
xy | -1.592 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.909 |
-0.263 |
0.000 |
y |
-0.263 |
2.603 |
0.000 |
z |
0.000 |
0.000 |
1.481 |
<r2> (average value of r
2) Å
2
<r2> |
13.737 |
(<r2>)1/2 |
3.706 |