Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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' |
3761 |
3635 |
71.67 |
|
|
|
2 |
A' |
1783 |
1724 |
165.51 |
|
|
|
3 |
A' |
1301 |
1258 |
182.92 |
|
|
|
4 |
A' |
826 |
798 |
132.09 |
|
|
|
5 |
A' |
616 |
596 |
127.39 |
|
|
|
6 |
A" |
588 |
569 |
96.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4437.7 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 4289.9 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.205 |
|
|
|
2 |
O |
-0.220 |
|
|
|
3 |
N |
0.111 |
|
|
|
4 |
O |
-0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.904 |
0.590 |
0.000 |
1.993 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.490 |
0.496 |
-0.035 |
y |
0.496 |
-18.131 |
0.000 |
z |
-0.035 |
0.000 |
-15.893 |
|
Traceless |
| x | y | z |
x |
3.522 |
0.496 |
-0.035 |
y |
0.496 |
-3.439 |
0.000 |
z |
-0.035 |
0.000 |
-0.083 |
|
Polar |
3z2-r2 | -0.165 |
x2-y2 | 4.641 |
xy | 0.496 |
xz | -0.035 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.005 |
-0.527 |
-0.004 |
y |
-0.527 |
2.175 |
-0.001 |
z |
-0.004 |
-0.001 |
1.463 |
<r2> (average value of r
2) Å
2
<r2> |
34.275 |
(<r2>)1/2 |
5.854 |