Vibrational Frequencies calculated at B3LYP/STO-3G
| 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' |
1766 |
1576 |
66.46 |
|
|
|
| 2 |
A' |
1682 |
1501 |
33.52 |
|
|
|
| 3 |
A' |
1290 |
1151 |
49.76 |
|
|
|
| 4 |
A' |
711 |
635 |
15.72 |
|
|
|
| 5 |
A' |
611 |
546 |
8.32 |
|
|
|
| 6 |
A' |
345 |
308 |
6.23 |
|
|
|
| 7 |
A' |
181 |
162 |
0.06 |
|
|
|
| 8 |
A" |
405 |
362 |
1.21 |
|
|
|
| 9 |
A" |
132 |
118 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3561.6 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3178.4 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 B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
0.009 |
|
|
|
| 2 |
N |
0.087 |
|
|
|
| 3 |
O |
-0.085 |
|
|
|
| 4 |
O |
-0.096 |
|
|
|
| 5 |
N |
0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.161 |
-1.115 |
0.000 |
1.127 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.960 |
0.805 |
0.000 |
| y |
0.805 |
-24.248 |
0.000 |
| z |
0.000 |
0.000 |
-21.555 |
|
| Traceless |
| | x | y | z |
| x |
-3.058 |
0.805 |
0.000 |
| y |
0.805 |
-0.490 |
0.000 |
| z |
0.000 |
0.000 |
3.549 |
|
| Polar |
| 3z2-r2 | 7.097 |
| x2-y2 | -1.712 |
| xy | 0.805 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.714 |
-0.249 |
0.000 |
| y |
-0.249 |
4.724 |
0.000 |
| z |
0.000 |
0.000 |
0.711 |
<r2> (average value of r
2) Å
2
| <r2> |
98.559 |
| (<r2>)1/2 |
9.928 |