Vibrational Frequencies calculated at BLYP/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' |
1145 |
1139 |
39.17 |
5.47 |
0.64 |
0.78 |
| 2 |
A' |
956 |
951 |
19.30 |
23.68 |
0.22 |
0.36 |
| 3 |
A' |
317 |
316 |
16.98 |
3.39 |
0.57 |
0.73 |
Unscaled Zero Point Vibrational Energy (zpe) 1209.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1202.7 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 BLYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.341 |
|
|
|
| 2 |
N |
-0.175 |
|
|
|
| 3 |
O |
-0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.225 |
0.949 |
0.000 |
0.975 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.976 |
-0.788 |
0.000 |
| y |
-0.788 |
-22.219 |
0.000 |
| z |
0.000 |
0.000 |
-21.656 |
|
| Traceless |
| | x | y | z |
| x |
-5.039 |
-0.788 |
0.000 |
| y |
-0.788 |
2.098 |
0.000 |
| z |
0.000 |
0.000 |
2.941 |
|
| Polar |
| 3z2-r2 | 5.883 |
| x2-y2 | -4.758 |
| xy | -0.788 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.681 |
0.038 |
0.000 |
| y |
0.038 |
2.937 |
0.000 |
| z |
0.000 |
0.000 |
2.549 |
<r2> (average value of r
2) Å
2
| <r2> |
45.779 |
| (<r2>)1/2 |
6.766 |