Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3116 |
2980 |
88.14 |
318.57 |
0.15 |
0.26 |
2 |
A1 |
1762 |
1685 |
0.81 |
27.68 |
0.23 |
0.37 |
3 |
A1 |
1637 |
1566 |
22.72 |
15.39 |
0.48 |
0.65 |
4 |
B1 |
1020 |
976 |
113.53 |
2.57 |
0.75 |
0.86 |
5 |
B2 |
3100 |
2965 |
111.72 |
348.98 |
0.75 |
0.86 |
6 |
B2 |
1352 |
1293 |
5.22 |
12.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5993.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5732.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.135 |
|
|
|
2 |
N |
-0.251 |
|
|
|
3 |
H |
0.193 |
|
|
|
4 |
H |
0.193 |
|
|
|
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 |
-3.457 |
3.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.807 |
0.000 |
0.000 |
y |
0.000 |
-11.278 |
0.000 |
z |
0.000 |
0.000 |
-12.185 |
|
Traceless |
| x | y | z |
x |
-0.076 |
0.000 |
0.000 |
y |
0.000 |
0.719 |
0.000 |
z |
0.000 |
0.000 |
-0.643 |
|
Polar |
3z2-r2 | -1.286 |
x2-y2 | -0.530 |
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 |
1.158 |
0.000 |
0.000 |
y |
0.000 |
1.971 |
0.000 |
z |
0.000 |
0.000 |
3.417 |
<r2> (average value of r
2) Å
2
<r2> |
16.438 |
(<r2>)1/2 |
4.054 |