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 |
2531 |
2517 |
4.48 |
|
|
|
2 |
A |
853 |
848 |
0.03 |
|
|
|
3 |
A |
474 |
472 |
0.24 |
|
|
|
4 |
A |
429 |
427 |
12.95 |
|
|
|
5 |
B |
2534 |
2520 |
8.49 |
|
|
|
6 |
B |
857 |
852 |
9.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3838.9 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3817.8 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 |
-0.165 |
|
|
|
2 |
S |
-0.165 |
|
|
|
3 |
H |
0.165 |
|
|
|
4 |
H |
0.165 |
|
|
|
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 |
1.230 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.668 |
2.109 |
0.000 |
y |
2.109 |
-25.845 |
0.000 |
z |
0.000 |
0.000 |
-26.889 |
|
Traceless |
| x | y | z |
x |
-0.301 |
2.109 |
0.000 |
y |
2.109 |
0.934 |
0.000 |
z |
0.000 |
0.000 |
-0.633 |
|
Polar |
3z2-r2 | -1.266 |
x2-y2 | -0.823 |
xy | 2.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.337 |
0.416 |
0.000 |
y |
0.416 |
7.363 |
0.000 |
z |
0.000 |
0.000 |
4.289 |
<r2> (average value of r
2) Å
2
<r2> |
58.641 |
(<r2>)1/2 |
7.658 |