Vibrational Frequencies calculated at BLYP/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' |
1535 |
1532 |
399.43 |
16.86 |
0.67 |
0.80 |
2 |
A' |
734 |
732 |
29.54 |
20.44 |
0.14 |
0.24 |
3 |
A' |
491 |
490 |
0.59 |
2.59 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1380.0 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 1377.4 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.046 |
|
|
|
2 |
S |
0.263 |
|
|
|
3 |
O |
-0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.327 |
-0.658 |
0.000 |
0.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.086 |
-0.134 |
0.000 |
y |
-0.134 |
-23.472 |
0.000 |
z |
0.000 |
0.000 |
-23.165 |
|
Traceless |
| x | y | z |
x |
-1.767 |
-0.134 |
0.000 |
y |
-0.134 |
0.653 |
0.000 |
z |
0.000 |
0.000 |
1.114 |
|
Polar |
3z2-r2 | 2.228 |
x2-y2 | -1.613 |
xy | -0.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.388 |
2.076 |
0.000 |
y |
2.076 |
7.321 |
0.000 |
z |
0.000 |
0.000 |
3.559 |
<r2> (average value of r
2) Å
2
<r2> |
56.542 |
(<r2>)1/2 |
7.519 |