Vibrational Frequencies calculated at B1B95/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3012 |
2660 |
23.90 |
66.46 |
0.14 |
0.24 |
2 |
A1 |
1469 |
1297 |
13.89 |
22.09 |
0.75 |
0.86 |
3 |
B2 |
3062 |
2704 |
13.50 |
46.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3771.2 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3330.0 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.026 |
|
|
|
2 |
H |
-0.013 |
|
|
|
3 |
H |
-0.013 |
|
|
|
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 |
-1.067 |
1.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.235 |
0.000 |
0.000 |
y |
0.000 |
-11.285 |
0.000 |
z |
0.000 |
0.000 |
-11.899 |
|
Traceless |
| x | y | z |
x |
-1.643 |
0.000 |
0.000 |
y |
0.000 |
1.282 |
0.000 |
z |
0.000 |
0.000 |
0.361 |
|
Polar |
3z2-r2 | 0.722 |
x2-y2 | -1.950 |
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 |
0.089 |
0.000 |
0.000 |
y |
0.000 |
1.409 |
0.000 |
z |
0.000 |
0.000 |
1.084 |
<r2> (average value of r
2) Å
2
<r2> |
11.038 |
(<r2>)1/2 |
3.322 |