Vibrational Frequencies calculated at wB97X-D/STO-3G
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' |
3052 |
3052 |
4.77 |
|
|
|
2 |
A' |
2387 |
2387 |
0.06 |
|
|
|
3 |
A' |
1109 |
1109 |
13.66 |
|
|
|
4 |
A' |
740 |
740 |
0.11 |
|
|
|
5 |
A' |
351 |
351 |
3.57 |
|
|
|
6 |
A" |
395 |
395 |
1.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4017.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4017.0 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.228 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
N |
-0.183 |
|
|
|
4 |
H |
0.031 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.898 |
-2.952 |
0.000 |
3.086 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.975 |
-1.309 |
0.000 |
y |
-1.309 |
-26.271 |
0.000 |
z |
0.000 |
0.000 |
-21.802 |
|
Traceless |
| x | y | z |
x |
4.062 |
-1.309 |
0.000 |
y |
-1.309 |
-5.383 |
0.000 |
z |
0.000 |
0.000 |
1.321 |
|
Polar |
3z2-r2 | 2.643 |
x2-y2 | 6.296 |
xy | -1.309 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.610 |
-0.356 |
0.000 |
y |
-0.356 |
3.884 |
0.000 |
z |
0.000 |
0.000 |
0.545 |
<r2> (average value of r
2) Å
2
<r2> |
62.147 |
(<r2>)1/2 |
7.883 |