Vibrational Frequencies calculated at B3LYP/SDD
| 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' |
3631 |
3491 |
45.30 |
|
|
|
| 2 |
A' |
1613 |
1551 |
131.74 |
|
|
|
| 3 |
A' |
1211 |
1164 |
186.72 |
|
|
|
| 4 |
A' |
787 |
756 |
142.11 |
|
|
|
| 5 |
A' |
574 |
552 |
69.90 |
|
|
|
| 6 |
A" |
565 |
544 |
159.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4190.4 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 4028.3 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/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.371 |
|
|
|
| 2 |
O |
-0.413 |
|
|
|
| 3 |
N |
0.163 |
|
|
|
| 4 |
O |
-0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.294 |
0.892 |
0.000 |
2.462 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.434 |
0.553 |
0.000 |
| y |
0.553 |
-18.820 |
0.000 |
| z |
0.000 |
0.000 |
-15.941 |
|
| Traceless |
| | x | y | z |
| x |
3.947 |
0.553 |
0.000 |
| y |
0.553 |
-4.132 |
0.000 |
| z |
0.000 |
0.000 |
0.185 |
|
| Polar |
| 3z2-r2 | 0.371 |
| x2-y2 | 5.386 |
| xy | 0.553 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.102 |
-0.610 |
0.000 |
| y |
-0.610 |
1.920 |
0.000 |
| z |
0.000 |
0.000 |
0.877 |
<r2> (average value of r
2) Å
2
| <r2> |
36.440 |
| (<r2>)1/2 |
6.037 |