Vibrational Frequencies calculated at HF/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' |
3919 |
3521 |
201.94 |
|
|
|
2 |
A' |
2483 |
2231 |
1046.83 |
|
|
|
3 |
A' |
1459 |
1311 |
0.15 |
|
|
|
4 |
A' |
854 |
768 |
270.65 |
|
|
|
5 |
A' |
591 |
531 |
167.85 |
|
|
|
6 |
A" |
699 |
628 |
24.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5002.5 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 4494.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.419 |
|
|
|
2 |
N |
-0.756 |
|
|
|
3 |
C |
0.799 |
|
|
|
4 |
O |
-0.462 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.988 |
-1.257 |
0.000 |
2.352 |
CHELPG |
2.038 |
-1.240 |
0.000 |
2.386 |
AIM |
-0.588 |
0.273 |
0.000 |
0.649 |
ESP |
2.052 |
-1.230 |
0.000 |
2.393 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.182 |
-2.380 |
0.005 |
y |
-2.380 |
-18.662 |
-0.008 |
z |
0.005 |
-0.008 |
-16.444 |
|
Traceless |
| x | y | z |
x |
3.371 |
-2.380 |
0.005 |
y |
-2.380 |
-3.349 |
-0.008 |
z |
0.005 |
-0.008 |
-0.022 |
|
Polar |
3z2-r2 | -0.044 |
x2-y2 | 4.480 |
xy | -2.380 |
xz | 0.005 |
yz | -0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.563 |
-0.541 |
0.000 |
y |
-0.541 |
4.016 |
-0.003 |
z |
0.000 |
-0.003 |
1.255 |
<r2> (average value of r
2) Å
2
<r2> |
34.632 |
(<r2>)1/2 |
5.885 |