Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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 |
3777 |
3665 |
72.32 |
|
|
|
2 |
A |
2594 |
2517 |
11.44 |
|
|
|
3 |
A |
1184 |
1149 |
42.17 |
|
|
|
4 |
A |
986 |
956 |
1.47 |
|
|
|
5 |
A |
744 |
722 |
48.19 |
|
|
|
6 |
A |
451 |
438 |
74.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4868.0 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 4723.9 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.369 |
|
|
|
2 |
O |
-0.486 |
|
|
|
3 |
H |
-0.003 |
|
|
|
4 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.059 |
0.742 |
1.414 |
1.598 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.303 |
-1.075 |
2.534 |
y |
-1.075 |
-18.758 |
0.039 |
z |
2.534 |
0.039 |
-20.309 |
|
Traceless |
| x | y | z |
x |
1.231 |
-1.075 |
2.534 |
y |
-1.075 |
0.548 |
0.039 |
z |
2.534 |
0.039 |
-1.779 |
|
Polar |
3z2-r2 | -3.558 |
x2-y2 | 0.455 |
xy | -1.075 |
xz | 2.534 |
yz | 0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.893 |
-0.162 |
0.068 |
y |
-0.162 |
3.907 |
0.001 |
z |
0.068 |
0.001 |
3.882 |
<r2> (average value of r
2) Å
2
<r2> |
32.768 |
(<r2>)1/2 |
5.724 |