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 |
A' |
3806 |
3624 |
114.55 |
44.35 |
0.21 |
0.34 |
| 2 |
A' |
1822 |
1735 |
458.21 |
3.09 |
0.73 |
0.84 |
| 3 |
A' |
1412 |
1345 |
318.63 |
14.02 |
0.23 |
0.38 |
| 4 |
A' |
1354 |
1290 |
81.27 |
3.78 |
0.73 |
0.84 |
| 5 |
A' |
968 |
921 |
178.51 |
12.76 |
0.08 |
0.15 |
| 6 |
A' |
689 |
656 |
0.98 |
5.53 |
0.51 |
0.68 |
| 7 |
A' |
605 |
576 |
11.09 |
2.47 |
0.66 |
0.79 |
| 8 |
A" |
792 |
754 |
10.75 |
0.10 |
0.75 |
0.86 |
| 9 |
A" |
493 |
469 |
143.63 |
0.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5969.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5684.8 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 |
N |
0.062 |
|
|
|
| 2 |
O |
-0.186 |
|
|
|
| 3 |
O |
-0.152 |
|
|
|
| 4 |
O |
-0.095 |
|
|
|
| 5 |
H |
0.371 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.136 |
-2.324 |
0.000 |
2.586 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.620 |
-2.609 |
0.000 |
| y |
-2.609 |
-20.477 |
0.000 |
| z |
0.000 |
0.000 |
-21.171 |
|
| Traceless |
| | x | y | z |
| x |
-3.796 |
-2.609 |
0.000 |
| y |
-2.609 |
2.418 |
0.000 |
| z |
0.000 |
0.000 |
1.378 |
|
| Polar |
| 3z2-r2 | 2.756 |
| x2-y2 | -4.143 |
| xy | -2.609 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.417 |
-0.274 |
0.000 |
| y |
-0.274 |
3.879 |
0.000 |
| z |
0.000 |
0.000 |
1.966 |
<r2> (average value of r
2) Å
2
| <r2> |
55.176 |
| (<r2>)1/2 |
7.428 |