Vibrational Frequencies calculated at PBE1PBE/TZVP
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' |
2693 |
2584 |
3.06 |
|
|
|
2 |
A' |
2322 |
2228 |
21.02 |
|
|
|
3 |
A' |
975 |
936 |
10.72 |
|
|
|
4 |
A' |
710 |
681 |
0.15 |
|
|
|
5 |
A' |
347 |
333 |
4.22 |
|
|
|
6 |
A" |
408 |
391 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3727.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3576.7 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.001 |
|
|
|
2 |
C |
-0.053 |
|
|
|
3 |
N |
-0.081 |
|
|
|
4 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.083 |
-3.369 |
0.000 |
3.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.871 |
-1.692 |
0.000 |
y |
-1.692 |
-28.735 |
0.000 |
z |
0.000 |
0.000 |
-25.442 |
|
Traceless |
| x | y | z |
x |
5.218 |
-1.692 |
0.000 |
y |
-1.692 |
-5.078 |
0.000 |
z |
0.000 |
0.000 |
-0.139 |
|
Polar |
3z2-r2 | -0.279 |
x2-y2 | 6.864 |
xy | -1.692 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.482 |
-0.226 |
0.000 |
y |
-0.226 |
7.259 |
0.000 |
z |
0.000 |
0.000 |
2.768 |
<r2> (average value of r
2) Å
2
<r2> |
61.735 |
(<r2>)1/2 |
7.857 |