Vibrational Frequencies calculated at LSDA/6-311G**
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 |
3745 |
3699 |
76.69 |
|
|
|
2 |
A |
3171 |
3132 |
6.41 |
|
|
|
3 |
A |
3072 |
3034 |
4.21 |
|
|
|
4 |
A |
2989 |
2952 |
29.64 |
|
|
|
5 |
A |
2972 |
2936 |
6.20 |
|
|
|
6 |
A |
2911 |
2875 |
40.04 |
|
|
|
7 |
A |
1696 |
1675 |
45.02 |
|
|
|
8 |
A |
1401 |
1384 |
18.95 |
|
|
|
9 |
A |
1383 |
1366 |
7.64 |
|
|
|
10 |
A |
1356 |
1339 |
154.31 |
|
|
|
11 |
A |
1268 |
1252 |
21.06 |
|
|
|
12 |
A |
1238 |
1223 |
36.54 |
|
|
|
13 |
A |
1216 |
1201 |
6.34 |
|
|
|
14 |
A |
1151 |
1136 |
9.49 |
|
|
|
15 |
A |
1116 |
1102 |
58.00 |
|
|
|
16 |
A |
1099 |
1086 |
31.24 |
|
|
|
17 |
A |
999 |
986 |
0.59 |
|
|
|
18 |
A |
968 |
956 |
5.11 |
|
|
|
19 |
A |
908 |
897 |
21.95 |
|
|
|
20 |
A |
817 |
807 |
26.46 |
|
|
|
21 |
A |
803 |
793 |
6.38 |
|
|
|
22 |
A |
747 |
737 |
35.74 |
|
|
|
23 |
A |
678 |
670 |
2.06 |
|
|
|
24 |
A |
542 |
535 |
2.48 |
|
|
|
25 |
A |
496 |
490 |
3.80 |
|
|
|
26 |
A |
440 |
434 |
15.23 |
|
|
|
27 |
A |
371 |
366 |
8.02 |
|
|
|
28 |
A |
288 |
285 |
93.41 |
|
|
|
29 |
A |
238 |
235 |
10.72 |
|
|
|
30 |
A |
183 |
181 |
5.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20128.9 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 19881.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.163 |
|
|
|
2 |
C |
-0.309 |
|
|
|
3 |
C |
0.116 |
|
|
|
4 |
C |
-0.333 |
|
|
|
5 |
C |
-0.497 |
|
|
|
6 |
O |
-0.315 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.160 |
|
|
|
9 |
H |
0.199 |
|
|
|
10 |
H |
0.186 |
|
|
|
11 |
H |
0.204 |
|
|
|
12 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.590 |
2.749 |
0.454 |
3.208 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.743 |
2.311 |
0.586 |
y |
2.311 |
-39.586 |
0.263 |
z |
0.586 |
0.263 |
-45.591 |
|
Traceless |
| x | y | z |
x |
-0.155 |
2.311 |
0.586 |
y |
2.311 |
4.581 |
0.263 |
z |
0.586 |
0.263 |
-4.426 |
|
Polar |
3z2-r2 | -8.853 |
x2-y2 | -3.157 |
xy | 2.311 |
xz | 0.586 |
yz | 0.263 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.755 |
1.090 |
0.137 |
y |
1.090 |
10.245 |
-0.039 |
z |
0.137 |
-0.039 |
6.262 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |