Vibrational Frequencies calculated at PBE1PBE/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' |
2712 |
2595 |
4.14 |
|
|
|
2 |
A' |
2326 |
2226 |
18.73 |
|
|
|
3 |
A' |
979 |
937 |
7.65 |
|
|
|
4 |
A' |
724 |
693 |
0.13 |
|
|
|
5 |
A' |
356 |
340 |
4.63 |
|
|
|
6 |
A" |
424 |
406 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3759.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3597.9 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.109 |
|
|
|
2 |
C |
0.168 |
|
|
|
3 |
N |
-0.279 |
|
|
|
4 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.982 |
-3.199 |
0.000 |
3.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.545 |
-1.561 |
0.000 |
y |
-1.561 |
-27.962 |
0.000 |
z |
0.000 |
0.000 |
-25.055 |
|
Traceless |
| x | y | z |
x |
4.963 |
-1.561 |
0.000 |
y |
-1.561 |
-4.662 |
0.000 |
z |
0.000 |
0.000 |
-0.301 |
|
Polar |
3z2-r2 | -0.602 |
x2-y2 | 6.417 |
xy | -1.561 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.560 |
-0.211 |
0.000 |
y |
-0.211 |
6.886 |
0.000 |
z |
0.000 |
0.000 |
3.136 |
<r2> (average value of r
2) Å
2
<r2> |
61.190 |
(<r2>)1/2 |
7.822 |