Vibrational Frequencies calculated at HF/CEP-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 |
A1 |
3374 |
3042 |
3.04 |
|
|
|
2 |
A1 |
2070 |
1866 |
738.97 |
|
|
|
3 |
A1 |
1584 |
1428 |
89.03 |
|
|
|
4 |
A1 |
1299 |
1171 |
0.36 |
|
|
|
5 |
B1 |
830 |
748 |
213.83 |
|
|
|
6 |
B1 |
597 |
538 |
3.70 |
|
|
|
7 |
B2 |
3515 |
3169 |
7.62 |
|
|
|
8 |
B2 |
1265 |
1141 |
7.82 |
|
|
|
9 |
B2 |
421 |
379 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7478.2 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 6740.8 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.723 |
|
|
|
2 |
N |
0.208 |
|
|
|
3 |
N |
0.077 |
|
|
|
4 |
H |
0.219 |
|
|
|
5 |
H |
0.219 |
|
|
|
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 |
-2.052 |
2.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.662 |
0.000 |
0.000 |
y |
0.000 |
-15.637 |
0.000 |
z |
0.000 |
0.000 |
-19.675 |
|
Traceless |
| x | y | z |
x |
-2.006 |
0.000 |
0.000 |
y |
0.000 |
4.031 |
0.000 |
z |
0.000 |
0.000 |
-2.025 |
|
Polar |
3z2-r2 | -4.051 |
x2-y2 | -4.024 |
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 |
1.780 |
0.000 |
0.000 |
y |
0.000 |
1.892 |
0.000 |
z |
0.000 |
0.000 |
7.548 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |