Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3582 |
3512 |
55.97 |
53.90 |
0.30 |
0.46 |
2 |
A' |
1768 |
1733 |
297.41 |
1.60 |
0.68 |
0.81 |
3 |
A' |
1330 |
1304 |
291.01 |
8.59 |
0.18 |
0.30 |
4 |
A' |
1299 |
1274 |
27.53 |
5.22 |
0.69 |
0.81 |
5 |
A' |
850 |
834 |
166.50 |
7.73 |
0.11 |
0.21 |
6 |
A' |
592 |
581 |
29.37 |
8.90 |
0.38 |
0.55 |
7 |
A' |
554 |
544 |
5.96 |
3.18 |
0.60 |
0.75 |
8 |
A" |
742 |
727 |
9.34 |
0.02 |
0.75 |
0.86 |
9 |
A" |
492 |
482 |
123.60 |
3.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5604.8 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5494.9 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.680 |
|
|
|
2 |
O |
-0.446 |
|
|
|
3 |
O |
-0.346 |
|
|
|
4 |
O |
-0.307 |
|
|
|
5 |
H |
0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.199 |
-1.778 |
0.000 |
2.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.323 |
-2.548 |
0.000 |
y |
-2.548 |
-20.104 |
0.000 |
z |
0.000 |
0.000 |
-20.556 |
|
Traceless |
| x | y | z |
x |
-2.993 |
-2.548 |
0.000 |
y |
-2.548 |
1.836 |
0.000 |
z |
0.000 |
0.000 |
1.157 |
|
Polar |
3z2-r2 | 2.314 |
x2-y2 | -3.219 |
xy | -2.548 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.834 |
-0.302 |
0.000 |
y |
-0.302 |
3.643 |
0.000 |
z |
0.000 |
0.000 |
1.331 |
<r2> (average value of r
2) Å
2
<r2> |
56.353 |
(<r2>)1/2 |
7.507 |