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 |
3931 |
3538 |
2.70 |
|
|
|
2 |
A |
3785 |
3406 |
0.28 |
|
|
|
3 |
A |
1862 |
1675 |
11.90 |
|
|
|
4 |
A |
1383 |
1244 |
0.50 |
|
|
|
5 |
A |
1241 |
1117 |
5.94 |
|
|
|
6 |
A |
673 |
606 |
319.10 |
|
|
|
7 |
A |
607 |
546 |
0.50 |
|
|
|
8 |
B |
3933 |
3540 |
6.34 |
|
|
|
9 |
B |
3782 |
3403 |
4.50 |
|
|
|
10 |
B |
1844 |
1660 |
18.18 |
|
|
|
11 |
B |
1371 |
1234 |
5.13 |
|
|
|
12 |
B |
736 |
662 |
350.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12573.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 11315.2 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 |
N |
-0.613 |
|
|
|
2 |
N |
-0.613 |
|
|
|
3 |
H |
0.294 |
|
|
|
4 |
H |
0.294 |
|
|
|
5 |
H |
0.320 |
|
|
|
6 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.959 |
1.959 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.734 |
2.593 |
0.000 |
y |
2.593 |
-11.726 |
0.000 |
z |
0.000 |
0.000 |
-12.969 |
|
Traceless |
| x | y | z |
x |
-0.387 |
2.593 |
0.000 |
y |
2.593 |
1.126 |
0.000 |
z |
0.000 |
0.000 |
-0.739 |
|
Polar |
3z2-r2 | -1.479 |
x2-y2 | -1.009 |
xy | 2.593 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.665 |
0.211 |
0.000 |
y |
0.211 |
2.653 |
0.000 |
z |
0.000 |
0.000 |
1.674 |
<r2> (average value of r
2) Å
2
<r2> |
22.981 |
(<r2>)1/2 |
4.794 |