Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
2634 |
2529 |
17.48 |
|
|
|
2 |
A |
904 |
868 |
0.73 |
|
|
|
3 |
A |
495 |
475 |
0.20 |
|
|
|
4 |
A |
434 |
417 |
18.54 |
|
|
|
5 |
B |
2636 |
2531 |
24.40 |
|
|
|
6 |
B |
905 |
869 |
14.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4003.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3844.9 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.119 |
|
|
|
2 |
S |
-0.119 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.119 |
|
|
|
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 |
1.510 |
1.510 |
CHELPG |
0.000 |
0.000 |
1.538 |
1.538 |
AIM |
0.000 |
0.000 |
0.453 |
0.453 |
ESP |
0.002 |
-0.001 |
1.556 |
1.556 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.954 |
2.464 |
0.000 |
y |
2.464 |
-26.426 |
0.000 |
z |
0.000 |
0.000 |
-27.219 |
|
Traceless |
| x | y | z |
x |
-0.131 |
2.464 |
0.000 |
y |
2.464 |
0.660 |
0.000 |
z |
0.000 |
0.000 |
-0.529 |
|
Polar |
3z2-r2 | -1.058 |
x2-y2 | -0.528 |
xy | 2.464 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.570 |
0.486 |
0.000 |
y |
0.486 |
6.706 |
0.000 |
z |
0.000 |
0.000 |
3.505 |
<r2> (average value of r
2) Å
2
<r2> |
58.634 |
(<r2>)1/2 |
7.657 |