Vibrational Frequencies calculated at B3LYPultrafine/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 |
Σ |
3490 |
3367 |
57.02 |
25.03 |
0.25 |
0.40 |
2 |
Σ |
2199 |
2122 |
2.04 |
35.54 |
0.19 |
0.32 |
3 |
Π |
800 |
772 |
29.09 |
0.03 |
0.75 |
0.86 |
3 |
Π |
800 |
772 |
29.09 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3643.6 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3516.1 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
H |
0.238 |
|
|
|
3 |
N |
-0.188 |
|
|
|
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 |
-2.894 |
2.894 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.371 |
0.000 |
0.000 |
y |
0.000 |
-11.371 |
0.000 |
z |
0.000 |
0.000 |
-9.550 |
|
Traceless |
| x | y | z |
x |
-0.911 |
0.000 |
0.000 |
y |
0.000 |
-0.911 |
0.000 |
z |
0.000 |
0.000 |
1.822 |
|
Polar |
3z2-r2 | 3.643 |
x2-y2 | 0.000 |
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 |
1.416 |
0.000 |
0.000 |
y |
0.000 |
1.416 |
0.000 |
z |
0.000 |
0.000 |
2.946 |
<r2> (average value of r
2) Å
2
<r2> |
13.651 |
(<r2>)1/2 |
3.695 |