Vibrational Frequencies calculated at LSDA/STO-3G
| 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' |
3502 |
3136 |
13.86 |
|
|
|
| 2 |
A' |
3454 |
3093 |
41.97 |
|
|
|
| 3 |
A' |
2653 |
2376 |
81.08 |
|
|
|
| 4 |
A' |
1798 |
1610 |
15.98 |
|
|
|
| 5 |
A' |
1577 |
1413 |
28.44 |
|
|
|
| 6 |
A' |
1339 |
1199 |
20.67 |
|
|
|
| 7 |
A' |
1212 |
1085 |
36.96 |
|
|
|
| 8 |
A' |
994 |
890 |
5.54 |
|
|
|
| 9 |
A' |
954 |
854 |
0.75 |
|
|
|
| 10 |
A' |
924 |
827 |
5.80 |
|
|
|
| 11 |
A' |
727 |
651 |
16.07 |
|
|
|
| 12 |
A' |
722 |
646 |
28.16 |
|
|
|
| 13 |
A' |
566 |
507 |
5.84 |
|
|
|
| 14 |
A' |
525 |
470 |
9.23 |
|
|
|
| 15 |
A' |
283 |
253 |
0.38 |
|
|
|
| 16 |
A' |
143 |
128 |
0.06 |
|
|
|
| 17 |
A" |
3501 |
3135 |
27.44 |
|
|
|
| 18 |
A" |
3454 |
3093 |
10.87 |
|
|
|
| 19 |
A" |
2580 |
2310 |
167.50 |
|
|
|
| 20 |
A" |
1786 |
1600 |
26.39 |
|
|
|
| 21 |
A" |
1464 |
1311 |
190.31 |
|
|
|
| 22 |
A" |
1256 |
1125 |
31.87 |
|
|
|
| 23 |
A" |
1177 |
1054 |
9.95 |
|
|
|
| 24 |
A" |
985 |
882 |
2.70 |
|
|
|
| 25 |
A" |
953 |
853 |
0.07 |
|
|
|
| 26 |
A" |
676 |
606 |
12.76 |
|
|
|
| 27 |
A" |
609 |
545 |
12.78 |
|
|
|
| 28 |
A" |
573 |
513 |
7.02 |
|
|
|
| 29 |
A" |
468 |
419 |
41.61 |
|
|
|
| 30 |
A" |
230 |
206 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20542.0 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 18395.3 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.475 |
|
|
|
| 2 |
O |
-0.282 |
|
|
|
| 3 |
C |
-0.191 |
|
|
|
| 4 |
C |
-0.191 |
|
|
|
| 5 |
C |
-0.223 |
|
|
|
| 6 |
C |
-0.223 |
|
|
|
| 7 |
H |
0.102 |
|
|
|
| 8 |
H |
0.102 |
|
|
|
| 9 |
H |
0.101 |
|
|
|
| 10 |
H |
0.101 |
|
|
|
| 11 |
H |
0.114 |
|
|
|
| 12 |
H |
0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.578 |
-1.997 |
0.000 |
2.079 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.657 |
-0.571 |
0.000 |
| y |
-0.571 |
-37.516 |
0.000 |
| z |
0.000 |
0.000 |
-38.772 |
|
| Traceless |
| | x | y | z |
| x |
-1.513 |
-0.571 |
0.000 |
| y |
-0.571 |
1.698 |
0.000 |
| z |
0.000 |
0.000 |
-0.185 |
|
| Polar |
| 3z2-r2 | -0.370 |
| x2-y2 | -2.141 |
| xy | -0.571 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.541 |
0.449 |
0.000 |
| y |
0.449 |
5.391 |
0.000 |
| z |
0.000 |
0.000 |
6.265 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |