Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ
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' |
3629 |
3629 |
67.82 |
57.76 |
0.17 |
0.30 |
2 |
A' |
1733 |
1733 |
365.82 |
3.95 |
0.75 |
0.86 |
3 |
A' |
1311 |
1311 |
283.68 |
15.31 |
0.17 |
0.29 |
4 |
A' |
1277 |
1277 |
29.95 |
5.05 |
0.73 |
0.84 |
5 |
A' |
832 |
832 |
173.20 |
9.68 |
0.07 |
0.13 |
6 |
A' |
583 |
583 |
50.65 |
10.41 |
0.31 |
0.47 |
7 |
A' |
550 |
550 |
1.48 |
4.09 |
0.41 |
0.58 |
8 |
A" |
745 |
745 |
5.30 |
0.01 |
0.75 |
0.86 |
9 |
A" |
485 |
485 |
105.60 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5571.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5571.1 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.119 |
|
|
|
2 |
O |
-0.344 |
|
|
|
3 |
O |
-0.480 |
|
|
|
4 |
O |
-0.461 |
|
|
|
5 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.118 |
-1.730 |
0.000 |
2.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.921 |
-2.473 |
0.000 |
y |
-2.473 |
-20.792 |
0.000 |
z |
0.000 |
0.000 |
-21.230 |
|
Traceless |
| x | y | z |
x |
-2.911 |
-2.473 |
0.000 |
y |
-2.473 |
1.784 |
0.000 |
z |
0.000 |
0.000 |
1.127 |
|
Polar |
3z2-r2 | 2.254 |
x2-y2 | -3.129 |
xy | -2.473 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.781 |
-0.206 |
0.000 |
y |
-0.206 |
4.742 |
0.000 |
z |
0.000 |
0.000 |
2.479 |
<r2> (average value of r
2) Å
2
<r2> |
56.707 |
(<r2>)1/2 |
7.530 |