Vibrational Frequencies calculated at B3LYP/CEP-31G*
| 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' |
3741 |
3613 |
58.45 |
|
|
|
| 2 |
A' |
1762 |
1702 |
145.97 |
|
|
|
| 3 |
A' |
1310 |
1265 |
196.43 |
|
|
|
| 4 |
A' |
861 |
831 |
169.35 |
|
|
|
| 5 |
A' |
629 |
608 |
66.64 |
|
|
|
| 6 |
A" |
590 |
570 |
118.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4446.4 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4293.9 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 B3LYP/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.377 |
|
|
|
| 2 |
O |
-0.346 |
|
|
|
| 3 |
N |
-0.007 |
|
|
|
| 4 |
O |
-0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.202 |
0.567 |
0.000 |
2.273 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.219 |
0.434 |
0.000 |
| y |
0.434 |
-18.246 |
0.000 |
| z |
0.000 |
0.000 |
-15.874 |
|
| Traceless |
| | x | y | z |
| x |
3.841 |
0.434 |
0.000 |
| y |
0.434 |
-3.700 |
0.000 |
| z |
0.000 |
0.000 |
-0.141 |
|
| Polar |
| 3z2-r2 | -0.282 |
| x2-y2 | 5.027 |
| xy | 0.434 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.957 |
-0.542 |
0.000 |
| y |
-0.542 |
2.024 |
0.000 |
| z |
0.000 |
0.000 |
1.121 |
<r2> (average value of r
2) Å
2
| <r2> |
29.262 |
| (<r2>)1/2 |
5.409 |