Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3136 |
3136 |
105.92 |
327.19 |
0.10 |
0.18 |
2 |
A1 |
1739 |
1739 |
0.49 |
18.01 |
0.32 |
0.48 |
3 |
A1 |
1632 |
1632 |
24.39 |
7.55 |
0.65 |
0.79 |
4 |
B1 |
1014 |
1014 |
111.41 |
2.29 |
0.75 |
0.86 |
5 |
B2 |
3134 |
3134 |
60.91 |
486.57 |
0.75 |
0.86 |
6 |
B2 |
1342 |
1342 |
4.60 |
2.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5997.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5997.9 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 wB97X-D/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.269 |
|
|
|
2 |
N |
-0.908 |
|
|
|
3 |
H |
0.319 |
|
|
|
4 |
H |
0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.592 |
3.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.130 |
0.000 |
0.000 |
y |
0.000 |
-11.679 |
0.000 |
z |
0.000 |
0.000 |
-12.591 |
|
Traceless |
| x | y | z |
x |
0.005 |
0.000 |
0.000 |
y |
0.000 |
0.682 |
0.000 |
z |
0.000 |
0.000 |
-0.687 |
|
Polar |
3z2-r2 | -1.374 |
x2-y2 | -0.451 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.108 |
0.000 |
0.000 |
y |
0.000 |
3.102 |
0.000 |
z |
0.000 |
0.000 |
4.147 |
<r2> (average value of r
2) Å
2
<r2> |
16.605 |
(<r2>)1/2 |
4.075 |