Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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 |
3825 |
3825 |
82.92 |
|
|
|
2 |
A |
2658 |
2658 |
10.00 |
|
|
|
3 |
A |
1203 |
1203 |
43.26 |
|
|
|
4 |
A |
1027 |
1027 |
1.96 |
|
|
|
5 |
A |
768 |
768 |
63.38 |
|
|
|
6 |
A |
481 |
481 |
79.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4980.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4980.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.001 |
|
|
|
2 |
O |
-0.394 |
|
|
|
3 |
H |
0.130 |
|
|
|
4 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.073 |
0.775 |
1.423 |
1.622 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.191 |
-1.029 |
2.587 |
y |
-1.029 |
-18.769 |
0.054 |
z |
2.587 |
0.054 |
-20.309 |
|
Traceless |
| x | y | z |
x |
1.349 |
-1.029 |
2.587 |
y |
-1.029 |
0.481 |
0.054 |
z |
2.587 |
0.054 |
-1.829 |
|
Polar |
3z2-r2 | -3.659 |
x2-y2 | 0.579 |
xy | -1.029 |
xz | 2.587 |
yz | 0.054 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.598 |
-0.139 |
0.059 |
y |
-0.139 |
3.714 |
0.004 |
z |
0.059 |
0.004 |
3.709 |
<r2> (average value of r
2) Å
2
<r2> |
31.874 |
(<r2>)1/2 |
5.646 |