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 |
A |
3254 |
3188 |
6.73 |
|
|
|
2 |
A |
3173 |
3108 |
2.52 |
|
|
|
3 |
A |
3053 |
2991 |
0.36 |
|
|
|
4 |
A |
1609 |
1577 |
0.30 |
|
|
|
5 |
A |
1413 |
1385 |
11.93 |
|
|
|
6 |
A |
1219 |
1195 |
20.05 |
|
|
|
7 |
A |
1119 |
1096 |
13.15 |
|
|
|
8 |
A |
992 |
972 |
14.00 |
|
|
|
9 |
A |
988 |
968 |
16.31 |
|
|
|
10 |
A |
900 |
882 |
52.29 |
|
|
|
11 |
A |
750 |
734 |
3.76 |
|
|
|
12 |
A |
568 |
556 |
40.19 |
|
|
|
13 |
A |
503 |
493 |
15.06 |
|
|
|
14 |
A |
318 |
312 |
15.52 |
|
|
|
15 |
A |
257 |
252 |
6.13 |
|
|
|
16 |
A |
3143 |
3079 |
0.95 |
|
|
|
17 |
A |
1051 |
1030 |
30.41 |
|
|
|
18 |
A |
1024 |
1003 |
66.32 |
|
|
|
19 |
A |
906 |
887 |
5.85 |
|
|
|
20 |
A |
806 |
789 |
21.40 |
|
|
|
21 |
A |
711 |
697 |
69.42 |
|
|
|
22 |
A |
379 |
372 |
1.94 |
|
|
|
23 |
A |
178 |
174 |
0.92 |
|
|
|
24 |
A |
173 |
169 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14243.0 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 13953.9 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 |
1.023 |
|
|
|
2 |
O |
-0.486 |
|
|
|
3 |
O |
-0.486 |
|
|
|
4 |
C |
-0.374 |
|
|
|
5 |
H |
0.225 |
|
|
|
6 |
C |
-0.051 |
|
|
|
7 |
H |
0.227 |
|
|
|
8 |
C |
-0.584 |
|
|
|
9 |
H |
0.253 |
|
|
|
10 |
H |
0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.466 |
-5.697 |
0.000 |
6.208 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.394 |
-3.199 |
0.000 |
y |
-3.199 |
-41.842 |
0.000 |
z |
0.000 |
0.000 |
-49.714 |
|
Traceless |
| x | y | z |
x |
8.384 |
-3.199 |
0.000 |
y |
-3.199 |
1.712 |
0.000 |
z |
0.000 |
0.000 |
-10.096 |
|
Polar |
3z2-r2 | -20.192 |
x2-y2 | 4.448 |
xy | -3.199 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.733 |
0.689 |
0.000 |
y |
0.689 |
10.238 |
0.000 |
z |
0.000 |
0.000 |
6.958 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |