Vibrational Frequencies calculated at B3LYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2689 |
2583 |
11.09 |
156.14 |
0.23 |
0.38 |
2 |
A1 |
1250 |
1200 |
4.92 |
45.99 |
0.72 |
0.84 |
3 |
B2 |
2710 |
2602 |
14.45 |
119.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3324.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3192.4 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.235 |
|
|
|
2 |
H |
0.118 |
|
|
|
3 |
H |
0.118 |
|
|
|
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 |
-1.427 |
1.427 |
CHELPG |
0.000 |
0.000 |
-1.530 |
1.530 |
AIM |
0.000 |
0.000 |
-0.437 |
0.437 |
ESP |
0.000 |
0.000 |
-1.570 |
1.570 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.583 |
0.000 |
0.000 |
y |
0.000 |
-12.191 |
0.000 |
z |
0.000 |
0.000 |
-13.543 |
|
Traceless |
| x | y | z |
x |
-3.716 |
0.000 |
0.000 |
y |
0.000 |
2.872 |
0.000 |
z |
0.000 |
0.000 |
0.843 |
|
Polar |
3z2-r2 | 1.686 |
x2-y2 | -4.392 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.624 |
0.000 |
0.000 |
y |
0.000 |
2.585 |
0.000 |
z |
0.000 |
0.000 |
2.301 |
<r2> (average value of r
2) Å
2
<r2> |
12.260 |
(<r2>)1/2 |
3.501 |