Vibrational Frequencies calculated at mPW1PW91/6-31G(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 |
Ag |
975 |
931 |
0.00 |
|
|
|
| 2 |
Ag |
666 |
636 |
0.00 |
|
|
|
| 3 |
B1u |
694 |
662 |
1.70 |
|
|
|
| 4 |
B2u |
844 |
806 |
37.49 |
|
|
|
| 5 |
B3g |
971 |
927 |
0.00 |
|
|
|
| 6 |
B3u |
491 |
469 |
19.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2320.6 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 2215.5 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 mPW1PW91/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.277 |
|
|
|
| 2 |
S |
0.277 |
|
|
|
| 3 |
N |
-0.277 |
|
|
|
| 4 |
N |
-0.277 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.748 |
0.000 |
0.000 |
| y |
0.000 |
-39.662 |
0.000 |
| z |
0.000 |
0.000 |
-31.208 |
|
| Traceless |
| | x | y | z |
| x |
-0.313 |
0.000 |
0.000 |
| y |
0.000 |
-6.185 |
0.000 |
| z |
0.000 |
0.000 |
6.497 |
|
| Polar |
| 3z2-r2 | 12.995 |
| x2-y2 | 3.915 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.944 |
0.000 |
0.000 |
| y |
0.000 |
5.734 |
0.000 |
| z |
0.000 |
0.000 |
8.248 |
<r2> (average value of r
2) Å
2
| <r2> |
83.563 |
| (<r2>)1/2 |
9.141 |