Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3700 |
3510 |
84.75 |
95.74 |
0.28 |
0.43 |
| 2 |
A' |
1222 |
1159 |
54.25 |
8.41 |
0.56 |
0.72 |
| 3 |
A' |
843 |
800 |
47.30 |
20.91 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 2734.3 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.160 |
|
|
|
| 2 |
O |
-0.608 |
|
|
|
| 3 |
H |
0.448 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.729 |
0.609 |
0.000 |
1.834 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.650 |
-2.714 |
-0.000 |
| y |
-2.714 |
-16.918 |
0.003 |
| z |
-0.000 |
0.003 |
-18.406 |
|
| Traceless |
| | x | y | z |
| x |
-0.988 |
-2.714 |
-0.000 |
| y |
-2.714 |
1.610 |
0.003 |
| z |
-0.000 |
0.003 |
-0.622 |
|
| Polar |
| 3z2-r2 | -1.244 |
| x2-y2 | -1.732 |
| xy | -2.714 |
| xz | -0.000 |
| yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.962 |
-0.277 |
0.000 |
| y |
-0.277 |
3.678 |
-0.000 |
| z |
0.000 |
-0.000 |
1.631 |
<r2> (average value of r
2) Å
2
| <r2> |
28.648 |
| (<r2>)1/2 |
5.352 |