Vibrational Frequencies calculated at PBE1PBE/daug-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' |
3531 |
3531 |
55.55 |
117.50 |
0.26 |
0.41 |
2 |
A' |
2325 |
2325 |
425.82 |
26.21 |
0.36 |
0.53 |
3 |
A' |
1324 |
1324 |
2.18 |
30.56 |
0.15 |
0.26 |
4 |
A' |
1199 |
1199 |
220.81 |
1.87 |
0.75 |
0.85 |
5 |
A' |
561 |
561 |
15.42 |
0.51 |
0.24 |
0.39 |
6 |
A" |
633 |
633 |
0.14 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4786.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4786.4 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 PBE1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.803 |
|
|
|
2 |
N |
1.445 |
|
|
|
3 |
N |
-1.040 |
|
|
|
4 |
H |
0.398 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.625 |
-0.731 |
0.000 |
1.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.882 |
-2.079 |
0.000 |
y |
-2.079 |
-19.398 |
0.000 |
z |
0.000 |
0.000 |
-17.243 |
|
Traceless |
| x | y | z |
x |
3.439 |
-2.079 |
0.000 |
y |
-2.079 |
-3.336 |
0.000 |
z |
0.000 |
0.000 |
-0.103 |
|
Polar |
3z2-r2 | -0.207 |
x2-y2 | 4.517 |
xy | -2.079 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.718 |
-0.600 |
0.000 |
y |
-0.600 |
6.019 |
0.000 |
z |
0.000 |
0.000 |
2.503 |
<r2> (average value of r
2) Å
2
<r2> |
33.273 |
(<r2>)1/2 |
5.768 |