Vibrational Frequencies calculated at SVWN/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' |
2597 |
2577 |
5.38 |
|
|
|
2 |
A' |
2242 |
2225 |
19.56 |
|
|
|
3 |
A' |
908 |
901 |
6.61 |
|
|
|
4 |
A' |
718 |
713 |
0.03 |
|
|
|
5 |
A' |
337 |
334 |
3.14 |
|
|
|
6 |
A" |
403 |
400 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3602.6 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 3574.1 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.047 |
|
|
|
2 |
C |
-0.142 |
|
|
|
3 |
N |
-0.068 |
|
|
|
4 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.098 |
-3.221 |
0.000 |
3.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.584 |
-1.620 |
0.000 |
y |
-1.620 |
-27.751 |
0.000 |
z |
0.000 |
0.000 |
-25.107 |
|
Traceless |
| x | y | z |
x |
4.845 |
-1.620 |
0.000 |
y |
-1.620 |
-4.406 |
0.000 |
z |
0.000 |
0.000 |
-0.440 |
|
Polar |
3z2-r2 | -0.879 |
x2-y2 | 6.168 |
xy | -1.620 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.413 |
-0.292 |
0.000 |
y |
-0.292 |
6.837 |
0.000 |
z |
0.000 |
0.000 |
2.322 |
<r2> (average value of r
2) Å
2
<r2> |
61.644 |
(<r2>)1/2 |
7.851 |