Vibrational Frequencies calculated at B97D3/6-31G(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 |
2586 |
2586 |
4.15 |
|
|
|
2 |
A |
875 |
875 |
0.08 |
|
|
|
3 |
A |
486 |
486 |
0.21 |
|
|
|
4 |
A |
437 |
437 |
13.89 |
|
|
|
5 |
B |
2589 |
2589 |
9.34 |
|
|
|
6 |
B |
879 |
879 |
9.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3926.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3926.7 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.179 |
|
|
|
2 |
S |
-0.179 |
|
|
|
3 |
H |
0.179 |
|
|
|
4 |
H |
0.179 |
|
|
|
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 |
1.264 |
1.264 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.385 |
2.142 |
0.000 |
y |
2.142 |
-25.671 |
0.000 |
z |
0.000 |
0.000 |
-26.607 |
|
Traceless |
| x | y | z |
x |
-0.246 |
2.142 |
0.000 |
y |
2.142 |
0.825 |
0.000 |
z |
0.000 |
0.000 |
-0.580 |
|
Polar |
3z2-r2 | -1.159 |
x2-y2 | -0.714 |
xy | 2.142 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.308 |
0.403 |
0.000 |
y |
0.403 |
7.213 |
0.000 |
z |
0.000 |
0.000 |
4.262 |
<r2> (average value of r
2) Å
2
<r2> |
57.527 |
(<r2>)1/2 |
7.585 |