Vibrational Frequencies calculated at LSDA/3-21G*
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' |
3186 |
3128 |
0.30 |
|
|
|
2 |
A' |
3140 |
3083 |
0.16 |
|
|
|
3 |
A' |
3037 |
2983 |
4.45 |
|
|
|
4 |
A' |
1644 |
1614 |
4.75 |
|
|
|
5 |
A' |
1382 |
1357 |
36.59 |
|
|
|
6 |
A' |
1248 |
1226 |
1.67 |
|
|
|
7 |
A' |
1089 |
1070 |
52.30 |
|
|
|
8 |
A' |
1000 |
982 |
59.76 |
|
|
|
9 |
A' |
984 |
966 |
8.13 |
|
|
|
10 |
A' |
955 |
938 |
2.94 |
|
|
|
11 |
A' |
714 |
701 |
101.57 |
|
|
|
12 |
A' |
623 |
611 |
0.86 |
|
|
|
13 |
A' |
538 |
528 |
0.69 |
|
|
|
14 |
A' |
331 |
325 |
1.44 |
|
|
|
15 |
A' |
229 |
225 |
2.60 |
|
|
|
16 |
A' |
99 |
97 |
0.25 |
|
|
|
17 |
A" |
3185 |
3128 |
0.11 |
|
|
|
18 |
A" |
3136 |
3080 |
1.32 |
|
|
|
19 |
A" |
3037 |
2982 |
2.80 |
|
|
|
20 |
A" |
1635 |
1605 |
7.60 |
|
|
|
21 |
A" |
1374 |
1349 |
17.85 |
|
|
|
22 |
A" |
1230 |
1208 |
5.37 |
|
|
|
23 |
A" |
992 |
974 |
22.11 |
|
|
|
24 |
A" |
964 |
947 |
69.15 |
|
|
|
25 |
A" |
950 |
933 |
0.10 |
|
|
|
26 |
A" |
624 |
612 |
13.86 |
|
|
|
27 |
A" |
584 |
573 |
16.87 |
|
|
|
28 |
A" |
493 |
484 |
2.65 |
|
|
|
29 |
A" |
283 |
278 |
10.32 |
|
|
|
30 |
A" |
190 |
187 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19436.5 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 19086.6 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.797 |
|
|
|
2 |
O |
-0.461 |
|
|
|
3 |
C |
-0.460 |
|
|
|
4 |
C |
-0.460 |
|
|
|
5 |
C |
-0.411 |
|
|
|
6 |
C |
-0.411 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.235 |
|
|
|
9 |
H |
0.227 |
|
|
|
10 |
H |
0.227 |
|
|
|
11 |
H |
0.241 |
|
|
|
12 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.408 |
-1.517 |
0.000 |
2.846 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.747 |
0.259 |
0.000 |
y |
0.259 |
-40.984 |
0.000 |
z |
0.000 |
0.000 |
-38.715 |
|
Traceless |
| x | y | z |
x |
-4.898 |
0.259 |
0.000 |
y |
0.259 |
0.747 |
0.000 |
z |
0.000 |
0.000 |
4.151 |
|
Polar |
3z2-r2 | 8.302 |
x2-y2 | -3.763 |
xy | 0.259 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.445 |
0.861 |
0.000 |
y |
0.861 |
8.094 |
0.000 |
z |
0.000 |
0.000 |
10.732 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |