Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A1 |
2610 |
2594 |
0.41 |
169.61 |
0.06 |
0.12 |
2 |
A1 |
1135 |
1128 |
0.08 |
6.27 |
0.73 |
0.85 |
3 |
B2 |
2632 |
2616 |
0.01 |
71.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3188.5 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 3169.0 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.108 |
|
|
|
2 |
H |
0.054 |
|
|
|
3 |
H |
0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.033 |
1.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.892 |
0.000 |
0.000 |
y |
0.000 |
-12.433 |
0.000 |
z |
0.000 |
0.000 |
-13.618 |
|
Traceless |
| x | y | z |
x |
-3.866 |
0.000 |
0.000 |
y |
0.000 |
2.822 |
0.000 |
z |
0.000 |
0.000 |
1.045 |
|
Polar |
3z2-r2 | 2.090 |
x2-y2 | -4.459 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.694 |
0.000 |
0.000 |
y |
0.000 |
3.632 |
0.000 |
z |
0.000 |
0.000 |
3.615 |
<r2> (average value of r
2) Å
2
<r2> |
12.467 |
(<r2>)1/2 |
3.531 |