Vibrational Frequencies calculated at HF/6-31G
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' |
4018 |
3628 |
133.08 |
|
|
|
2 |
A' |
1902 |
1717 |
127.99 |
|
|
|
3 |
A' |
1423 |
1285 |
218.99 |
|
|
|
4 |
A' |
941 |
849 |
211.45 |
|
|
|
5 |
A' |
734 |
663 |
29.83 |
|
|
|
6 |
A" |
563 |
508 |
206.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4790.6 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4325.5 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.425 |
0.406 |
|
|
2 |
O |
-0.567 |
-0.412 |
|
|
3 |
N |
0.497 |
0.178 |
|
|
4 |
O |
-0.355 |
-0.172 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.087 |
-1.848 |
0.000 |
1.850 |
CHELPG |
2.626 |
1.017 |
0.000 |
2.816 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.705 |
0.686 |
0.000 |
y |
0.686 |
-19.035 |
0.000 |
z |
0.000 |
0.000 |
-15.926 |
|
Traceless |
| x | y | z |
x |
3.776 |
0.686 |
0.000 |
y |
0.686 |
-4.220 |
0.000 |
z |
0.000 |
0.000 |
0.444 |
|
Polar |
3z2-r2 | 0.887 |
x2-y2 | 5.330 |
xy | 0.686 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.484 |
-0.281 |
0.000 |
y |
-0.281 |
1.402 |
0.000 |
z |
0.000 |
0.000 |
0.818 |
<r2> (average value of r
2) Å
2
<r2> |
33.993 |
(<r2>)1/2 |
5.830 |