Vibrational Frequencies calculated at HF/CEP-121G
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' |
1051 |
959 |
0.89 |
92.78 |
0.36 |
0.53 |
2 |
A' |
542 |
494 |
36.18 |
68.81 |
0.53 |
0.69 |
3 |
A' |
328 |
299 |
33.27 |
9.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 960.3 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 876.3 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.781 |
|
|
|
2 |
N |
-0.168 |
|
|
|
3 |
O |
-0.613 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.720 |
2.784 |
0.000 |
3.272 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.029 |
-1.389 |
0.000 |
y |
-1.389 |
-23.830 |
0.000 |
z |
0.000 |
0.000 |
-21.830 |
|
Traceless |
| x | y | z |
x |
-6.199 |
-1.389 |
0.000 |
y |
-1.389 |
1.600 |
0.000 |
z |
0.000 |
0.000 |
4.599 |
|
Polar |
3z2-r2 | 9.199 |
x2-y2 | -5.199 |
xy | -1.389 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.805 |
0.138 |
0.000 |
y |
0.138 |
3.187 |
0.000 |
z |
0.000 |
0.000 |
2.126 |
<r2> (average value of r
2) Å
2
<r2> |
39.375 |
(<r2>)1/2 |
6.275 |