Vibrational Frequencies calculated at PBEPBEultrafine/Def2TZVPP
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' |
3417 |
3417 |
40.36 |
129.80 |
0.30 |
0.46 |
2 |
A' |
2216 |
2216 |
312.56 |
15.95 |
0.39 |
0.56 |
3 |
A' |
1273 |
1273 |
0.43 |
26.93 |
0.24 |
0.39 |
4 |
A' |
1145 |
1145 |
197.36 |
3.10 |
0.59 |
0.74 |
5 |
A' |
538 |
538 |
14.55 |
0.42 |
0.43 |
0.60 |
6 |
A" |
601 |
601 |
0.56 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4595.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.2 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 PBEPBEultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.295 |
|
|
|
2 |
N |
0.289 |
|
|
|
3 |
N |
-0.185 |
|
|
|
4 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.720 |
-0.880 |
0.000 |
1.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.659 |
-1.788 |
0.000 |
y |
-1.788 |
-19.500 |
0.000 |
z |
0.000 |
0.000 |
-17.161 |
|
Traceless |
| x | y | z |
x |
3.671 |
-1.788 |
0.000 |
y |
-1.788 |
-3.590 |
0.000 |
z |
0.000 |
0.000 |
-0.081 |
|
Polar |
3z2-r2 | -0.162 |
x2-y2 | 4.840 |
xy | -1.788 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.448 |
-0.881 |
0.000 |
y |
-0.881 |
5.852 |
0.000 |
z |
0.000 |
0.000 |
2.004 |
<r2> (average value of r
2) Å
2
<r2> |
33.774 |
(<r2>)1/2 |
5.812 |