Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ
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 |
2675 |
2570 |
0.23 |
|
|
|
2 |
A |
898 |
863 |
0.15 |
|
|
|
3 |
A |
513 |
493 |
0.00 |
|
|
|
4 |
A |
431 |
414 |
12.63 |
|
|
|
5 |
B |
2677 |
2572 |
1.97 |
|
|
|
6 |
B |
897 |
862 |
5.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4045.2 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 3887.4 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 B2PLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.144 |
|
|
|
2 |
S |
-0.144 |
|
|
|
3 |
H |
0.144 |
|
|
|
4 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.130 |
1.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.131 |
2.023 |
0.014 |
y |
2.023 |
-26.333 |
-0.007 |
z |
0.014 |
-0.007 |
-27.353 |
|
Traceless |
| x | y | z |
x |
-0.288 |
2.023 |
0.014 |
y |
2.023 |
0.909 |
-0.007 |
z |
0.014 |
-0.007 |
-0.621 |
|
Polar |
3z2-r2 | -1.242 |
x2-y2 | -0.798 |
xy | 2.023 |
xz | 0.014 |
yz | -0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.756 |
0.349 |
0.017 |
y |
0.349 |
8.491 |
0.011 |
z |
0.017 |
0.011 |
5.725 |
<r2> (average value of r
2) Å
2
<r2> |
57.832 |
(<r2>)1/2 |
7.605 |