Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3607 |
3278 |
78.19 |
|
|
|
2 |
Σ |
2629 |
2389 |
47.57 |
|
|
|
3 |
Σ |
2360 |
2144 |
1.42 |
|
|
|
4 |
Σ |
926 |
841 |
0.00 |
|
|
|
5 |
Π |
853 |
775 |
39.80 |
|
|
|
5 |
Π |
853 |
775 |
39.80 |
|
|
|
6 |
Π |
608 |
553 |
14.25 |
|
|
|
6 |
Π |
608 |
553 |
14.25 |
|
|
|
7 |
Π |
265 |
240 |
0.12 |
|
|
|
7 |
Π |
265 |
240 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6486.1 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5893.3 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.191 |
|
|
|
2 |
C |
0.659 |
|
|
|
3 |
C |
0.369 |
|
|
|
4 |
C |
-0.078 |
|
|
|
5 |
H |
0.241 |
|
|
|
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 |
-4.081 |
4.081 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.055 |
0.000 |
0.000 |
y |
0.000 |
-23.055 |
0.000 |
z |
0.000 |
0.000 |
-21.043 |
|
Traceless |
| x | y | z |
x |
-1.006 |
0.000 |
0.000 |
y |
0.000 |
-1.006 |
0.000 |
z |
0.000 |
0.000 |
2.012 |
|
Polar |
3z2-r2 | 4.024 |
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 |
3.620 |
0.000 |
0.000 |
y |
0.000 |
3.620 |
0.000 |
z |
0.000 |
0.000 |
9.332 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |