Vibrational Frequencies calculated at B1B95/6-311G**
| 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 |
3078 |
2956 |
32.66 |
|
|
|
| 2 |
A1 |
1497 |
1438 |
6.23 |
|
|
|
| 3 |
A1 |
1113 |
1069 |
15.15 |
|
|
|
| 4 |
B1 |
1032 |
991 |
53.69 |
|
|
|
| 5 |
B2 |
3169 |
3042 |
10.37 |
|
|
|
| 6 |
B2 |
1012 |
972 |
10.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5450.7 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 5233.2 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.003 |
|
|
|
| 2 |
C |
-0.336 |
|
|
|
| 3 |
H |
0.166 |
|
|
|
| 4 |
H |
0.166 |
|
|
|
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 |
-1.780 |
1.780 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.741 |
0.000 |
0.000 |
| y |
0.000 |
-20.536 |
0.000 |
| z |
0.000 |
0.000 |
-17.458 |
|
| Traceless |
| | x | y | z |
| x |
-0.744 |
0.000 |
0.000 |
| y |
0.000 |
-1.937 |
0.000 |
| z |
0.000 |
0.000 |
2.681 |
|
| Polar |
| 3z2-r2 | 5.361 |
| x2-y2 | 0.795 |
| 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 |
2.017 |
0.000 |
0.000 |
| y |
0.000 |
2.673 |
0.000 |
| z |
0.000 |
0.000 |
6.172 |
<r2> (average value of r
2) Å
2
| <r2> |
30.569 |
| (<r2>)1/2 |
5.529 |