Vibrational Frequencies calculated at B97D3/TZVP
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 |
2831 |
2790 |
208.89 |
498.03 |
0.15 |
0.26 |
2 |
A1 |
1733 |
1708 |
15.09 |
36.19 |
0.21 |
0.35 |
3 |
A1 |
1599 |
1576 |
60.72 |
38.64 |
0.43 |
0.60 |
4 |
B1 |
1018 |
1003 |
91.28 |
7.85 |
0.75 |
0.86 |
5 |
B2 |
2689 |
2650 |
381.92 |
858.78 |
0.75 |
0.86 |
6 |
B2 |
1311 |
1292 |
20.60 |
38.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5589.9 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 5509.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.066 |
|
|
|
2 |
N |
-0.277 |
|
|
|
3 |
H |
0.171 |
|
|
|
4 |
H |
0.171 |
|
|
|
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 |
-3.297 |
3.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.982 |
0.000 |
0.000 |
y |
0.000 |
-11.790 |
0.000 |
z |
0.000 |
0.000 |
-12.684 |
|
Traceless |
| x | y | z |
x |
0.255 |
0.000 |
0.000 |
y |
0.000 |
0.543 |
0.000 |
z |
0.000 |
0.000 |
-0.798 |
|
Polar |
3z2-r2 | -1.596 |
x2-y2 | -0.192 |
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 |
1.315 |
0.000 |
0.000 |
y |
0.000 |
2.718 |
0.000 |
z |
0.000 |
0.000 |
4.179 |
<r2> (average value of r
2) Å
2
<r2> |
16.761 |
(<r2>)1/2 |
4.094 |