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' |
3965 |
3568 |
170.33 |
38.69 |
0.31 |
0.47 |
2 |
A' |
1733 |
1559 |
385.29 |
6.87 |
0.39 |
0.56 |
3 |
A' |
1399 |
1259 |
335.41 |
7.00 |
0.35 |
0.52 |
4 |
A' |
1341 |
1207 |
317.12 |
1.02 |
0.52 |
0.68 |
5 |
A' |
1022 |
920 |
88.61 |
20.94 |
0.14 |
0.25 |
6 |
A' |
700 |
630 |
11.04 |
6.23 |
0.60 |
0.75 |
7 |
A' |
610 |
549 |
16.25 |
3.91 |
0.71 |
0.83 |
8 |
A" |
781 |
703 |
26.95 |
0.35 |
0.75 |
0.86 |
9 |
A" |
491 |
442 |
248.01 |
2.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6020.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 5418.2 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 |
0.480 |
|
|
|
2 |
O |
-0.395 |
|
|
|
3 |
O |
-0.317 |
|
|
|
4 |
O |
-0.220 |
|
|
|
5 |
H |
0.452 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.035 |
-3.013 |
0.000 |
3.185 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.100 |
-2.823 |
0.000 |
y |
-2.823 |
-20.507 |
0.000 |
z |
0.000 |
0.000 |
-21.349 |
|
Traceless |
| x | y | z |
x |
-6.172 |
-2.823 |
0.000 |
y |
-2.823 |
3.717 |
0.000 |
z |
0.000 |
0.000 |
2.455 |
|
Polar |
3z2-r2 | 4.910 |
x2-y2 | -6.593 |
xy | -2.823 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.280 |
-0.593 |
0.000 |
y |
-0.593 |
3.134 |
0.000 |
z |
0.000 |
0.000 |
0.980 |
<r2> (average value of r
2) Å
2
<r2> |
56.583 |
(<r2>)1/2 |
7.522 |