Vibrational Frequencies calculated at SVWN/6-31+G**
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 |
3001 |
2956 |
24.09 |
|
|
|
2 |
A1 |
1438 |
1416 |
5.68 |
|
|
|
3 |
A1 |
1086 |
1069 |
9.38 |
|
|
|
4 |
B1 |
985 |
971 |
60.17 |
|
|
|
5 |
B2 |
3089 |
3043 |
4.59 |
|
|
|
6 |
B2 |
977 |
962 |
10.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5287.5 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 5208.7 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 SVWN/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.085 |
|
|
|
2 |
C |
-0.327 |
|
|
|
3 |
H |
0.206 |
|
|
|
4 |
H |
0.206 |
|
|
|
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 |
-1.784 |
1.784 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.853 |
0.000 |
0.000 |
y |
0.000 |
-20.542 |
0.000 |
z |
0.000 |
0.000 |
-17.497 |
|
Traceless |
| x | y | z |
x |
-0.833 |
0.000 |
0.000 |
y |
0.000 |
-1.867 |
0.000 |
z |
0.000 |
0.000 |
2.700 |
|
Polar |
3z2-r2 | 5.400 |
x2-y2 | 0.689 |
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 |
2.567 |
0.000 |
0.000 |
y |
0.000 |
3.624 |
0.000 |
z |
0.000 |
0.000 |
6.472 |
<r2> (average value of r
2) Å
2
<r2> |
30.828 |
(<r2>)1/2 |
5.552 |