Vibrational Frequencies calculated at B97D3/6-311+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 |
3680 |
3632 |
101.81 |
|
|
|
2 |
A |
1275 |
1259 |
146.88 |
|
|
|
3 |
A |
1091 |
1077 |
75.56 |
|
|
|
4 |
A |
1062 |
1048 |
63.70 |
|
|
|
5 |
A |
686 |
677 |
141.36 |
|
|
|
6 |
A |
504 |
498 |
19.29 |
|
|
|
7 |
A |
405 |
400 |
4.76 |
|
|
|
8 |
A |
402 |
397 |
36.47 |
|
|
|
9 |
A |
286 |
282 |
73.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4695.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4634.7 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.753 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
O |
-0.366 |
|
|
|
4 |
O |
-0.321 |
|
|
|
5 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.411 |
0.221 |
-0.914 |
2.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.801 |
-0.020 |
-0.538 |
y |
-0.020 |
-33.375 |
-0.125 |
z |
-0.538 |
-0.125 |
-28.045 |
|
Traceless |
| x | y | z |
x |
4.909 |
-0.020 |
-0.538 |
y |
-0.020 |
-6.452 |
-0.125 |
z |
-0.538 |
-0.125 |
1.544 |
|
Polar |
3z2-r2 | 3.087 |
x2-y2 | 7.574 |
xy | -0.020 |
xz | -0.538 |
yz | -0.125 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.779 |
-0.203 |
0.044 |
y |
-0.203 |
5.661 |
0.022 |
z |
0.044 |
0.022 |
3.820 |
<r2> (average value of r
2) Å
2
<r2> |
74.947 |
(<r2>)1/2 |
8.657 |