Vibrational Frequencies calculated at HF/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 |
1126 |
1020 |
0.00 |
|
|
|
2 |
Ag |
756 |
685 |
0.00 |
|
|
|
3 |
B1u |
648 |
587 |
37.93 |
|
|
|
4 |
B2u |
970 |
878 |
83.65 |
|
|
|
5 |
B3g |
1075 |
974 |
0.00 |
|
|
|
6 |
B3u |
547 |
496 |
28.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2561.1 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 2319.1 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.376 |
|
|
|
2 |
S |
0.376 |
|
|
|
3 |
N |
-0.376 |
|
|
|
4 |
N |
-0.376 |
|
|
|
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 |
-36.244 |
0.000 |
0.000 |
y |
0.000 |
-40.536 |
0.000 |
z |
0.000 |
0.000 |
-31.446 |
|
Traceless |
| x | y | z |
x |
-0.253 |
0.000 |
0.000 |
y |
0.000 |
-6.691 |
0.000 |
z |
0.000 |
0.000 |
6.944 |
|
Polar |
3z2-r2 | 13.889 |
x2-y2 | 4.292 |
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 |
3.865 |
0.000 |
0.000 |
y |
0.000 |
5.576 |
0.000 |
z |
0.000 |
0.000 |
8.370 |
<r2> (average value of r
2) Å
2
<r2> |
81.734 |
(<r2>)1/2 |
9.041 |