Vibrational Frequencies calculated at HF/CEP-121G
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' |
1889 |
1723 |
204.05 |
|
|
|
2 |
A' |
1681 |
1534 |
641.46 |
|
|
|
3 |
A' |
1418 |
1294 |
51.08 |
|
|
|
4 |
A' |
829 |
756 |
4.52 |
|
|
|
5 |
A' |
794 |
725 |
93.80 |
|
|
|
6 |
A' |
444 |
406 |
53.15 |
|
|
|
7 |
A' |
345 |
314 |
2.25 |
|
|
|
8 |
A" |
634 |
579 |
18.09 |
|
|
|
9 |
A" |
109 |
100 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4071.1 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3714.9 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.252 |
|
|
|
2 |
N |
0.098 |
|
|
|
3 |
O |
-0.000 |
|
|
|
4 |
O |
-0.171 |
|
|
|
5 |
O |
-0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.844 |
-2.081 |
0.000 |
2.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.092 |
1.209 |
0.000 |
y |
1.209 |
-30.715 |
0.000 |
z |
0.000 |
0.000 |
-24.680 |
|
Traceless |
| x | y | z |
x |
-4.395 |
1.209 |
0.000 |
y |
1.209 |
-2.329 |
0.000 |
z |
0.000 |
0.000 |
6.723 |
|
Polar |
3z2-r2 | 13.446 |
x2-y2 | -1.377 |
xy | 1.209 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.147 |
-0.990 |
0.000 |
y |
-0.990 |
5.511 |
0.000 |
z |
0.000 |
0.000 |
1.612 |
<r2> (average value of r
2) Å
2
<r2> |
72.168 |
(<r2>)1/2 |
8.495 |