Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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 |
3678 |
3640 |
51.53 |
|
|
|
2 |
A |
2526 |
2500 |
24.71 |
|
|
|
3 |
A |
1191 |
1179 |
34.69 |
|
|
|
4 |
A |
978 |
968 |
1.28 |
|
|
|
5 |
A |
749 |
742 |
44.24 |
|
|
|
6 |
A |
510 |
505 |
71.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4816.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 4766.6 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.103 |
|
|
|
2 |
O |
-0.368 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.269 |
0.827 |
1.378 |
1.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.441 |
-1.039 |
2.318 |
y |
-1.039 |
-18.223 |
0.052 |
z |
2.318 |
0.052 |
-19.691 |
|
Traceless |
| x | y | z |
x |
1.516 |
-1.039 |
2.318 |
y |
-1.039 |
0.342 |
0.052 |
z |
2.318 |
0.052 |
-1.858 |
|
Polar |
3z2-r2 | -3.717 |
x2-y2 | 0.782 |
xy | -1.039 |
xz | 2.318 |
yz | 0.052 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.869 |
-0.240 |
0.144 |
y |
-0.240 |
3.093 |
-0.001 |
z |
0.144 |
-0.001 |
2.775 |
<r2> (average value of r
2) Å
2
<r2> |
31.789 |
(<r2>)1/2 |
5.638 |