Vibrational Frequencies calculated at HF/LANL2DZ
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 |
4011 |
3609 |
92.89 |
|
|
|
2 |
A |
3804 |
3423 |
64.12 |
|
|
|
3 |
A |
1801 |
1621 |
69.81 |
|
|
|
4 |
A |
1673 |
1505 |
201.23 |
|
|
|
5 |
A |
1345 |
1211 |
267.24 |
|
|
|
6 |
A |
1257 |
1131 |
77.64 |
|
|
|
7 |
A |
738 |
664 |
110.50 |
|
|
|
8 |
A |
669 |
602 |
5.82 |
|
|
|
9 |
A |
619 |
557 |
391.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7958.5 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 7161.8 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.371 |
|
|
|
2 |
N |
0.256 |
|
|
|
3 |
N |
-0.651 |
|
|
|
4 |
H |
0.377 |
|
|
|
5 |
H |
0.389 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.267 |
0.662 |
0.005 |
4.318 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.472 |
0.613 |
0.007 |
y |
0.613 |
-16.741 |
0.001 |
z |
0.007 |
0.001 |
-17.854 |
|
Traceless |
| x | y | z |
x |
0.826 |
0.613 |
0.007 |
y |
0.613 |
0.422 |
0.001 |
z |
0.007 |
0.001 |
-1.248 |
|
Polar |
3z2-r2 | -2.495 |
x2-y2 | 0.269 |
xy | 0.613 |
xz | 0.007 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.111 |
-0.275 |
0.000 |
y |
-0.275 |
2.132 |
0.000 |
z |
0.000 |
0.000 |
0.992 |
<r2> (average value of r
2) Å
2
<r2> |
36.518 |
(<r2>)1/2 |
6.043 |