Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3639 |
3577 |
132.26 |
|
|
|
2 |
A' |
2288 |
2248 |
620.79 |
|
|
|
3 |
A' |
1292 |
1270 |
0.42 |
|
|
|
4 |
A' |
773 |
760 |
208.00 |
|
|
|
5 |
A' |
554 |
544 |
59.83 |
|
|
|
6 |
A" |
596 |
586 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4571.3 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 4492.6 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.324 |
|
|
|
2 |
N |
-0.502 |
|
|
|
3 |
C |
0.580 |
|
|
|
4 |
O |
-0.402 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.218 |
-0.456 |
0.000 |
2.264 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.432 |
-0.316 |
0.000 |
y |
-0.316 |
-19.341 |
0.000 |
z |
0.000 |
0.000 |
-16.864 |
|
Traceless |
| x | y | z |
x |
4.670 |
-0.316 |
0.000 |
y |
-0.316 |
-4.193 |
0.000 |
z |
0.000 |
0.000 |
-0.477 |
|
Polar |
3z2-r2 | -0.955 |
x2-y2 | 5.909 |
xy | -0.316 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.001 |
-1.564 |
0.000 |
y |
-1.564 |
4.278 |
0.000 |
z |
0.000 |
0.000 |
1.881 |
<r2> (average value of r
2) Å
2
<r2> |
35.906 |
(<r2>)1/2 |
5.992 |