Vibrational Frequencies calculated at HF/6-31G
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' |
1052 |
950 |
0.46 |
82.80 |
0.34 |
0.51 |
2 |
A' |
598 |
540 |
36.00 |
31.28 |
0.53 |
0.69 |
3 |
A' |
338 |
305 |
36.79 |
7.83 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 993.9 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 897.4 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.981 |
|
|
|
2 |
N |
-0.320 |
|
|
|
3 |
O |
-0.660 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.469 |
2.697 |
0.000 |
3.071 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.852 |
-1.248 |
0.000 |
y |
-1.248 |
-24.327 |
0.000 |
z |
0.000 |
0.000 |
-22.408 |
|
Traceless |
| x | y | z |
x |
-6.484 |
-1.248 |
0.000 |
y |
-1.248 |
1.803 |
0.000 |
z |
0.000 |
0.000 |
4.682 |
|
Polar |
3z2-r2 | 9.363 |
x2-y2 | -5.525 |
xy | -1.248 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.414 |
0.100 |
0.000 |
y |
0.100 |
2.853 |
0.000 |
z |
0.000 |
0.000 |
1.831 |
<r2> (average value of r
2) Å
2
<r2> |
49.722 |
(<r2>)1/2 |
7.051 |