Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
2689 |
2586 |
5.28 |
|
|
|
2 |
A' |
2307 |
2218 |
22.76 |
|
|
|
3 |
A' |
963 |
926 |
7.09 |
|
|
|
4 |
A' |
715 |
688 |
0.17 |
|
|
|
5 |
A' |
333 |
320 |
3.68 |
|
|
|
6 |
A" |
398 |
383 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3702.2 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3560.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.315 |
|
|
|
2 |
C |
-0.233 |
|
|
|
3 |
N |
-0.268 |
|
|
|
4 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.946 |
-3.433 |
0.000 |
3.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.964 |
-1.475 |
0.000 |
y |
-1.475 |
-28.724 |
0.000 |
z |
0.000 |
0.000 |
-25.595 |
|
Traceless |
| x | y | z |
x |
5.195 |
-1.475 |
0.000 |
y |
-1.475 |
-4.944 |
0.000 |
z |
0.000 |
0.000 |
-0.251 |
|
Polar |
3z2-r2 | -0.503 |
x2-y2 | 6.760 |
xy | -1.475 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.396 |
-0.230 |
0.000 |
y |
-0.230 |
7.882 |
0.000 |
z |
0.000 |
0.000 |
4.168 |
<r2> (average value of r
2) Å
2
<r2> |
62.154 |
(<r2>)1/2 |
7.884 |