Vibrational Frequencies calculated at HF/3-21G*
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 |
3615 |
3263 |
17.11 |
|
|
|
2 |
A1 |
1818 |
1641 |
76.19 |
|
|
|
3 |
A1 |
1430 |
1291 |
55.06 |
|
|
|
4 |
B1 |
914 |
825 |
340.11 |
|
|
|
5 |
B2 |
3703 |
3342 |
26.94 |
|
|
|
6 |
B2 |
1148 |
1036 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6313.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5698.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
N |
-0.891 |
|
|
|
3 |
H |
0.359 |
|
|
|
4 |
H |
0.359 |
|
|
|
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 |
3.482 |
3.482 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.666 |
0.000 |
0.000 |
y |
0.000 |
-10.689 |
0.000 |
z |
0.000 |
0.000 |
-13.800 |
|
Traceless |
| x | y | z |
x |
-0.421 |
0.000 |
0.000 |
y |
0.000 |
2.543 |
0.000 |
z |
0.000 |
0.000 |
-2.122 |
|
Polar |
3z2-r2 | -4.244 |
x2-y2 | -1.977 |
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 |
1.207 |
0.000 |
0.000 |
y |
0.000 |
1.989 |
0.000 |
z |
0.000 |
0.000 |
2.746 |
<r2> (average value of r
2) Å
2
<r2> |
17.037 |
(<r2>)1/2 |
4.128 |