Vibrational Frequencies calculated at PBEPBEultrafine/daug-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 |
3661 |
3661 |
61.75 |
|
|
|
2 |
A |
2534 |
2534 |
13.74 |
|
|
|
3 |
A |
1152 |
1152 |
38.18 |
|
|
|
4 |
A |
949 |
949 |
0.70 |
|
|
|
5 |
A |
725 |
725 |
45.43 |
|
|
|
6 |
A |
456 |
456 |
67.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4738.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4738.0 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.102 |
|
|
|
2 |
O |
-0.464 |
|
|
|
3 |
H |
0.151 |
|
|
|
4 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.013 |
0.729 |
1.361 |
1.544 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.283 |
-1.015 |
2.465 |
y |
-1.015 |
-18.817 |
0.031 |
z |
2.465 |
0.031 |
-20.349 |
|
Traceless |
| x | y | z |
x |
1.300 |
-1.015 |
2.465 |
y |
-1.015 |
0.499 |
0.031 |
z |
2.465 |
0.031 |
-1.799 |
|
Polar |
3z2-r2 | -3.598 |
x2-y2 | 0.534 |
xy | -1.015 |
xz | 2.465 |
yz | 0.031 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.200 |
-0.181 |
0.070 |
y |
-0.181 |
4.283 |
0.007 |
z |
0.070 |
0.007 |
4.300 |
<r2> (average value of r
2) Å
2
<r2> |
33.009 |
(<r2>)1/2 |
5.745 |