Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3646 |
3646 |
61.55 |
48.01 |
0.27 |
0.43 |
2 |
A' |
1761 |
1761 |
300.71 |
1.53 |
0.72 |
0.84 |
3 |
A' |
1326 |
1326 |
274.90 |
9.54 |
0.14 |
0.25 |
4 |
A' |
1293 |
1293 |
28.17 |
4.69 |
0.71 |
0.83 |
5 |
A' |
858 |
858 |
156.85 |
7.78 |
0.10 |
0.18 |
6 |
A' |
605 |
605 |
27.39 |
7.65 |
0.37 |
0.54 |
7 |
A' |
561 |
561 |
4.79 |
2.84 |
0.56 |
0.72 |
8 |
A" |
760 |
760 |
7.84 |
0.00 |
0.75 |
0.86 |
9 |
A" |
498 |
498 |
101.80 |
2.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5653.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5653.4 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.789 |
|
|
|
2 |
O |
-0.400 |
|
|
|
3 |
O |
-0.376 |
|
|
|
4 |
O |
-0.330 |
|
|
|
5 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.088 |
-1.737 |
0.000 |
2.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.046 |
-2.323 |
0.000 |
y |
-2.323 |
-19.954 |
0.000 |
z |
0.000 |
0.000 |
-20.395 |
|
Traceless |
| x | y | z |
x |
-2.872 |
-2.323 |
0.000 |
y |
-2.323 |
1.767 |
0.000 |
z |
0.000 |
0.000 |
1.105 |
|
Polar |
3z2-r2 | 2.210 |
x2-y2 | -3.093 |
xy | -2.323 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.935 |
-0.276 |
0.000 |
y |
-0.276 |
3.871 |
0.000 |
z |
0.000 |
0.000 |
1.794 |
<r2> (average value of r
2) Å
2
<r2> |
55.809 |
(<r2>)1/2 |
7.471 |