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' |
3205 |
3140 |
0.13 |
|
|
|
2 |
A' |
3179 |
3115 |
0.55 |
|
|
|
3 |
A' |
3016 |
2955 |
12.37 |
|
|
|
4 |
A' |
1666 |
1632 |
6.30 |
|
|
|
5 |
A' |
1354 |
1326 |
43.30 |
|
|
|
6 |
A' |
1220 |
1195 |
9.65 |
|
|
|
7 |
A' |
1007 |
986 |
71.37 |
|
|
|
8 |
A' |
963 |
943 |
0.31 |
|
|
|
9 |
A' |
933 |
914 |
0.47 |
|
|
|
10 |
A' |
851 |
834 |
25.24 |
|
|
|
11 |
A' |
681 |
667 |
84.77 |
|
|
|
12 |
A' |
567 |
555 |
1.10 |
|
|
|
13 |
A' |
481 |
471 |
1.12 |
|
|
|
14 |
A' |
286 |
280 |
5.06 |
|
|
|
15 |
A' |
201 |
196 |
3.60 |
|
|
|
16 |
A' |
94 |
92 |
0.47 |
|
|
|
17 |
A" |
3204 |
3139 |
0.08 |
|
|
|
18 |
A" |
3178 |
3113 |
1.83 |
|
|
|
19 |
A" |
3013 |
2952 |
9.31 |
|
|
|
20 |
A" |
1658 |
1624 |
18.29 |
|
|
|
21 |
A" |
1346 |
1319 |
17.41 |
|
|
|
22 |
A" |
1198 |
1174 |
20.83 |
|
|
|
23 |
A" |
997 |
977 |
55.40 |
|
|
|
24 |
A" |
951 |
932 |
19.88 |
|
|
|
25 |
A" |
926 |
907 |
5.98 |
|
|
|
26 |
A" |
583 |
571 |
22.92 |
|
|
|
27 |
A" |
549 |
538 |
0.53 |
|
|
|
28 |
A" |
442 |
433 |
1.12 |
|
|
|
29 |
A" |
248 |
243 |
14.96 |
|
|
|
30 |
A" |
166 |
162 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19079.7 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 18692.4 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 |
0.735 |
|
|
|
2 |
O |
-0.611 |
|
|
|
3 |
C |
-0.376 |
|
|
|
4 |
C |
-0.376 |
|
|
|
5 |
C |
-0.289 |
|
|
|
6 |
C |
-0.289 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.223 |
|
|
|
12 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.274 |
-2.145 |
0.000 |
3.914 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.236 |
-0.835 |
0.000 |
y |
-0.835 |
-41.373 |
0.000 |
z |
0.000 |
0.000 |
-37.819 |
|
Traceless |
| x | y | z |
x |
-6.640 |
-0.835 |
0.000 |
y |
-0.835 |
0.655 |
0.000 |
z |
0.000 |
0.000 |
5.985 |
|
Polar |
3z2-r2 | 11.969 |
x2-y2 | -4.863 |
xy | -0.835 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.053 |
0.997 |
0.000 |
y |
0.997 |
9.063 |
0.000 |
z |
0.000 |
0.000 |
11.361 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |