Vibrational Frequencies calculated at B2PLYP/6-311G*
| 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' |
3753 |
3753 |
80.98 |
84.37 |
0.30 |
0.46 |
| 2 |
A' |
1227 |
1227 |
53.90 |
7.62 |
0.68 |
0.81 |
| 3 |
A' |
825 |
825 |
49.94 |
20.87 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2902.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2902.7 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 B2PLYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.157 |
|
|
|
| 2 |
O |
-0.595 |
|
|
|
| 3 |
H |
0.438 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.883 |
0.582 |
0.000 |
1.970 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.271 |
-2.867 |
-0.001 |
| y |
-2.867 |
-17.184 |
0.002 |
| z |
-0.001 |
0.002 |
-18.800 |
|
| Traceless |
| | x | y | z |
| x |
-1.279 |
-2.867 |
-0.001 |
| y |
-2.867 |
1.851 |
0.002 |
| z |
-0.001 |
0.002 |
-0.573 |
|
| Polar |
| 3z2-r2 | -1.145 |
| x2-y2 | -2.087 |
| xy | -2.867 |
| xz | -0.001 |
| yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.830 |
-0.300 |
-0.000 |
| y |
-0.300 |
3.816 |
0.000 |
| z |
-0.000 |
0.000 |
1.549 |
<r2> (average value of r
2) Å
2
| <r2> |
28.858 |
| (<r2>)1/2 |
5.372 |