Vibrational Frequencies calculated at B97D3/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' |
3576 |
3576 |
154.24 |
|
|
|
2 |
A' |
1984 |
1984 |
631.10 |
|
|
|
3 |
A' |
863 |
863 |
0.91 |
|
|
|
4 |
A' |
716 |
716 |
310.96 |
|
|
|
5 |
A' |
437 |
437 |
41.09 |
|
|
|
6 |
A" |
461 |
461 |
6.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4018.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4018.1 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.002 |
|
|
|
2 |
C |
-0.173 |
|
|
|
3 |
S |
0.164 |
|
|
|
4 |
H |
0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.082 |
1.387 |
0.000 |
1.759 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.532 |
3.008 |
0.000 |
y |
3.008 |
-19.951 |
0.000 |
z |
0.000 |
0.000 |
-25.369 |
|
Traceless |
| x | y | z |
x |
-1.872 |
3.008 |
0.000 |
y |
3.008 |
5.000 |
0.000 |
z |
0.000 |
0.000 |
-3.128 |
|
Polar |
3z2-r2 | -6.256 |
x2-y2 | -4.581 |
xy | 3.008 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.363 |
-0.299 |
0.000 |
y |
-0.299 |
10.126 |
0.000 |
z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
<r2> |
61.803 |
(<r2>)1/2 |
7.861 |