Vibrational Frequencies calculated at B2PLYP/6-31+G**
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' |
1782 |
1697 |
331.72 |
39.98 |
0.63 |
0.77 |
2 |
A' |
868 |
827 |
140.85 |
45.04 |
0.59 |
0.75 |
3 |
A' |
540 |
514 |
0.32 |
6.97 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1595.0 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1519.1 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.135 |
|
|
|
2 |
S |
0.146 |
|
|
|
3 |
O |
-0.011 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.373 |
-0.775 |
0.000 |
0.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.104 |
-0.353 |
0.002 |
y |
-0.353 |
-23.540 |
0.003 |
z |
0.002 |
0.003 |
-23.277 |
|
Traceless |
| x | y | z |
x |
-1.696 |
-0.353 |
0.002 |
y |
-0.353 |
0.650 |
0.003 |
z |
0.002 |
0.003 |
1.045 |
|
Polar |
3z2-r2 | 2.091 |
x2-y2 | -1.564 |
xy | -0.353 |
xz | 0.002 |
yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.179 |
2.137 |
-0.000 |
y |
2.137 |
6.889 |
-0.000 |
z |
-0.000 |
-0.000 |
2.560 |
<r2> (average value of r
2) Å
2
<r2> |
55.203 |
(<r2>)1/2 |
7.430 |