Vibrational Frequencies calculated at LSDA/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 |
3010 |
2953 |
24.90 |
|
|
|
| 2 |
A1 |
1458 |
1431 |
7.05 |
|
|
|
| 3 |
A1 |
1092 |
1072 |
11.82 |
|
|
|
| 4 |
B1 |
986 |
968 |
55.55 |
|
|
|
| 5 |
B2 |
3095 |
3037 |
7.26 |
|
|
|
| 6 |
B2 |
984 |
966 |
9.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5312.4 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5213.0 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 LSDA/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
-0.014 |
|
|
|
| 2 |
C |
-0.416 |
|
|
|
| 3 |
H |
0.215 |
|
|
|
| 4 |
H |
0.215 |
|
|
|
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 |
-1.816 |
1.816 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.422 |
0.000 |
0.000 |
| y |
0.000 |
-20.072 |
0.000 |
| z |
0.000 |
0.000 |
-17.042 |
|
| Traceless |
| | x | y | z |
| x |
-0.865 |
0.000 |
0.000 |
| y |
0.000 |
-1.840 |
0.000 |
| z |
0.000 |
0.000 |
2.704 |
|
| Polar |
| 3z2-r2 | 5.409 |
| x2-y2 | 0.650 |
| 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 |
1.956 |
0.000 |
0.000 |
| y |
0.000 |
2.878 |
0.000 |
| z |
0.000 |
0.000 |
5.825 |
<r2> (average value of r
2) Å
2
| <r2> |
30.546 |
| (<r2>)1/2 |
5.527 |