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 |
3116 |
3053 |
1.20 |
|
|
|
2 |
A |
3102 |
3039 |
0.11 |
|
|
|
3 |
A |
3037 |
2975 |
3.95 |
|
|
|
4 |
A |
3036 |
2974 |
4.34 |
|
|
|
5 |
A |
1448 |
1419 |
6.69 |
|
|
|
6 |
A |
1441 |
1412 |
23.34 |
|
|
|
7 |
A |
1296 |
1270 |
12.12 |
|
|
|
8 |
A |
1263 |
1237 |
4.99 |
|
|
|
9 |
A |
1166 |
1142 |
0.71 |
|
|
|
10 |
A |
1112 |
1090 |
1.05 |
|
|
|
11 |
A |
1081 |
1060 |
236.28 |
|
|
|
12 |
A |
1040 |
1019 |
25.66 |
|
|
|
13 |
A |
954 |
935 |
4.30 |
|
|
|
14 |
A |
859 |
842 |
5.42 |
|
|
|
15 |
A |
788 |
772 |
84.98 |
|
|
|
16 |
A |
652 |
639 |
0.47 |
|
|
|
17 |
A |
642 |
629 |
4.23 |
|
|
|
18 |
A |
468 |
459 |
2.24 |
|
|
|
19 |
A |
467 |
458 |
7.48 |
|
|
|
20 |
A |
438 |
429 |
1.03 |
|
|
|
21 |
A |
378 |
370 |
0.05 |
|
|
|
22 |
A |
249 |
244 |
0.36 |
|
|
|
23 |
A |
234 |
230 |
2.09 |
|
|
|
24 |
A |
106 |
104 |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14187.4 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 13899.4 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 |
H |
0.237 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
S |
0.063 |
|
|
|
4 |
C |
-0.724 |
|
|
|
5 |
S |
0.432 |
|
|
|
6 |
S |
0.432 |
|
|
|
7 |
H |
0.243 |
|
|
|
8 |
C |
-0.580 |
|
|
|
9 |
H |
0.243 |
|
|
|
10 |
C |
-0.580 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.541 |
0.000 |
0.000 |
5.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.244 |
0.000 |
0.000 |
y |
0.000 |
-59.952 |
0.584 |
z |
0.000 |
0.584 |
-57.449 |
|
Traceless |
| x | y | z |
x |
4.457 |
0.000 |
0.000 |
y |
0.000 |
-4.106 |
0.584 |
z |
0.000 |
0.584 |
-0.351 |
|
Polar |
3z2-r2 | -0.702 |
x2-y2 | 5.709 |
xy | 0.000 |
xz | 0.000 |
yz | 0.584 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
18.233 |
0.000 |
0.000 |
y |
0.000 |
11.987 |
-0.281 |
z |
0.000 |
-0.281 |
6.617 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |