Vibrational Frequencies calculated at LSDA/6-31+G**
| 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' |
3649 |
3594 |
86.83 |
|
|
|
| 2 |
A' |
1775 |
1749 |
176.15 |
|
|
|
| 3 |
A' |
1237 |
1219 |
182.39 |
|
|
|
| 4 |
A' |
845 |
832 |
142.64 |
|
|
|
| 5 |
A' |
623 |
613 |
99.75 |
|
|
|
| 6 |
A" |
608 |
599 |
115.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4368.5 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 4303.0 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.368 |
|
|
|
| 2 |
O |
-0.186 |
|
|
|
| 3 |
N |
-0.179 |
|
|
|
| 4 |
O |
-0.003 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.260 |
0.533 |
0.000 |
2.323 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.384 |
0.510 |
0.000 |
| y |
0.510 |
-18.878 |
0.000 |
| z |
0.000 |
0.000 |
-16.461 |
|
| Traceless |
| | x | y | z |
| x |
4.285 |
0.510 |
0.000 |
| y |
0.510 |
-3.956 |
0.000 |
| z |
0.000 |
0.000 |
-0.329 |
|
| Polar |
| 3z2-r2 | -0.659 |
| x2-y2 | 5.494 |
| xy | 0.510 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.370 |
-0.500 |
0.000 |
| y |
-0.500 |
2.607 |
0.000 |
| z |
0.000 |
0.000 |
1.865 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |