Vibrational Frequencies calculated at HF/cc-pVDZ
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' |
2114 |
1920 |
298.08 |
|
|
|
2 |
A' |
1980 |
1798 |
686.36 |
|
|
|
3 |
A' |
1612 |
1464 |
162.84 |
|
|
|
4 |
A' |
932 |
846 |
8.35 |
|
|
|
5 |
A' |
867 |
787 |
74.50 |
|
|
|
6 |
A' |
424 |
385 |
55.96 |
|
|
|
7 |
A' |
363 |
330 |
0.98 |
|
|
|
8 |
A" |
682 |
619 |
27.69 |
|
|
|
9 |
A" |
135 |
123 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4555.0 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 4135.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.213 |
|
|
|
2 |
N |
0.414 |
|
|
|
3 |
O |
-0.046 |
|
|
|
4 |
O |
-0.292 |
|
|
|
5 |
O |
-0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.654 |
-1.934 |
0.000 |
2.041 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.126 |
0.968 |
0.000 |
y |
0.968 |
-28.818 |
0.000 |
z |
0.000 |
0.000 |
-23.851 |
|
Traceless |
| x | y | z |
x |
-3.791 |
0.968 |
0.000 |
y |
0.968 |
-1.830 |
0.000 |
z |
0.000 |
0.000 |
5.621 |
|
Polar |
3z2-r2 | 11.242 |
x2-y2 | -1.307 |
xy | 0.968 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.106 |
-0.632 |
0.000 |
y |
-0.632 |
4.802 |
0.000 |
z |
0.000 |
0.000 |
1.469 |
<r2> (average value of r
2) Å
2
<r2> |
85.495 |
(<r2>)1/2 |
9.246 |