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' |
3606 |
3535 |
98.99 |
|
|
|
2 |
A' |
2308 |
2263 |
496.48 |
|
|
|
3 |
A' |
1296 |
1271 |
0.35 |
|
|
|
4 |
A' |
816 |
800 |
221.25 |
|
|
|
5 |
A' |
552 |
541 |
49.45 |
|
|
|
6 |
A" |
592 |
581 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4585.5 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4495.6 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 |
H |
0.361 |
|
|
|
2 |
N |
-0.605 |
|
|
|
3 |
C |
0.613 |
|
|
|
4 |
O |
-0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.133 |
-0.376 |
0.000 |
2.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.951 |
-0.325 |
0.000 |
y |
-0.325 |
-18.579 |
0.000 |
z |
0.000 |
0.000 |
-16.275 |
|
Traceless |
| x | y | z |
x |
4.476 |
-0.325 |
0.000 |
y |
-0.325 |
-3.966 |
0.000 |
z |
0.000 |
0.000 |
-0.511 |
|
Polar |
3z2-r2 | -1.021 |
x2-y2 | 5.628 |
xy | -0.325 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.633 |
-1.411 |
0.000 |
y |
-1.411 |
3.507 |
0.000 |
z |
0.000 |
0.000 |
1.320 |
<r2> (average value of r
2) Å
2
<r2> |
35.508 |
(<r2>)1/2 |
5.959 |