Vibrational Frequencies calculated at B3PW91/daug-cc-pVDZ
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' |
3500 |
3500 |
48.65 |
121.57 |
0.26 |
0.41 |
2 |
A' |
2300 |
2300 |
389.03 |
23.68 |
0.36 |
0.53 |
3 |
A' |
1313 |
1313 |
0.85 |
31.31 |
0.15 |
0.26 |
4 |
A' |
1198 |
1198 |
210.32 |
1.81 |
0.73 |
0.85 |
5 |
A' |
537 |
537 |
14.19 |
0.45 |
0.24 |
0.38 |
6 |
A" |
606 |
606 |
0.69 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4726.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4726.5 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 B3PW91/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.521 |
|
|
|
2 |
N |
1.233 |
|
|
|
3 |
N |
-0.768 |
|
|
|
4 |
H |
0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.661 |
-0.692 |
0.000 |
1.799 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.712 |
-1.864 |
0.000 |
y |
-1.864 |
-19.542 |
0.000 |
z |
0.000 |
0.000 |
-17.306 |
|
Traceless |
| x | y | z |
x |
3.712 |
-1.864 |
0.000 |
y |
-1.864 |
-3.532 |
0.000 |
z |
0.000 |
0.000 |
-0.180 |
|
Polar |
3z2-r2 | -0.359 |
x2-y2 | 4.830 |
xy | -1.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.819 |
-0.777 |
0.000 |
y |
-0.777 |
6.065 |
0.000 |
z |
0.000 |
0.000 |
2.535 |
<r2> (average value of r
2) Å
2
<r2> |
33.704 |
(<r2>)1/2 |
5.806 |