Vibrational Frequencies calculated at HF/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 |
A' |
3976 |
3600 |
510.55 |
|
|
|
2 |
A' |
2229 |
2018 |
1099.66 |
|
|
|
3 |
A' |
896 |
811 |
27.39 |
|
|
|
4 |
A' |
577 |
522 |
59.49 |
|
|
|
5 |
A' |
326 |
295 |
551.06 |
|
|
|
6 |
A" |
553 |
501 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4278.0 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 3873.7 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.495 |
|
|
|
2 |
C |
0.387 |
|
|
|
3 |
S |
-0.266 |
|
|
|
4 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.093 |
2.613 |
0.000 |
2.832 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.714 |
2.935 |
0.000 |
y |
2.935 |
-18.546 |
0.000 |
z |
0.000 |
0.000 |
-25.464 |
|
Traceless |
| x | y | z |
x |
-2.709 |
2.935 |
0.000 |
y |
2.935 |
6.543 |
0.000 |
z |
0.000 |
0.000 |
-3.834 |
|
Polar |
3z2-r2 | -7.668 |
x2-y2 | -6.168 |
xy | 2.935 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.043 |
-0.072 |
0.000 |
y |
-0.072 |
8.460 |
0.000 |
z |
0.000 |
0.000 |
2.976 |
<r2> (average value of r
2) Å
2
<r2> |
60.153 |
(<r2>)1/2 |
7.756 |