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 |
A' |
2929 |
2801 |
140.36 |
203.89 |
0.35 |
0.52 |
2 |
A' |
1736 |
1661 |
74.49 |
15.60 |
0.73 |
0.85 |
3 |
A' |
1597 |
1528 |
11.04 |
16.75 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3131.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2995.0 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 |
H |
0.168 |
|
|
|
2 |
N |
0.003 |
|
|
|
3 |
O |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.496 |
0.969 |
0.000 |
1.783 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.807 |
-1.436 |
0.000 |
y |
-1.436 |
-11.756 |
0.000 |
z |
0.000 |
0.000 |
-10.293 |
|
Traceless |
| x | y | z |
x |
0.217 |
-1.436 |
0.000 |
y |
-1.436 |
-1.206 |
0.000 |
z |
0.000 |
0.000 |
0.988 |
|
Polar |
3z2-r2 | 1.977 |
x2-y2 | 0.949 |
xy | -1.436 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.487 |
-0.428 |
0.000 |
y |
-0.428 |
2.175 |
0.000 |
z |
0.000 |
0.000 |
0.907 |
<r2> (average value of r
2) Å
2
<r2> |
13.998 |
(<r2>)1/2 |
3.741 |