Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
1884 |
1795 |
0.84 |
|
|
|
2 |
A1 |
1076 |
1024 |
44.55 |
|
|
|
3 |
A1 |
468 |
446 |
2.52 |
|
|
|
4 |
A1 |
268 |
256 |
0.66 |
|
|
|
5 |
A2 |
241 |
230 |
0.00 |
|
|
|
6 |
B1 |
149 |
141 |
0.07 |
|
|
|
7 |
B2 |
1830 |
1743 |
516.29 |
|
|
|
8 |
B2 |
767 |
731 |
11.88 |
|
|
|
9 |
B2 |
518 |
493 |
1093.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3600.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3428.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.002 |
|
|
|
2 |
N |
-0.050 |
|
|
|
3 |
N |
-0.050 |
|
|
|
4 |
O |
0.049 |
|
|
|
5 |
O |
0.049 |
|
|
|
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 |
-0.506 |
0.506 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.758 |
0.000 |
0.000 |
y |
0.000 |
-28.755 |
0.000 |
z |
0.000 |
0.000 |
-28.459 |
|
Traceless |
| x | y | z |
x |
3.849 |
0.000 |
0.000 |
y |
0.000 |
-2.147 |
0.000 |
z |
0.000 |
0.000 |
-1.703 |
|
Polar |
3z2-r2 | -3.405 |
x2-y2 | 3.997 |
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 |
2.554 |
0.000 |
0.000 |
y |
0.000 |
8.148 |
0.000 |
z |
0.000 |
0.000 |
3.389 |
<r2> (average value of r
2) Å
2
<r2> |
112.901 |
(<r2>)1/2 |
10.625 |