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 |
3420 |
3358 |
17.01 |
|
|
|
2 |
A |
3156 |
3099 |
4.77 |
|
|
|
3 |
A |
3087 |
3031 |
3.54 |
|
|
|
4 |
A |
3035 |
2980 |
15.12 |
|
|
|
5 |
A |
3008 |
2953 |
9.10 |
|
|
|
6 |
A |
2940 |
2887 |
33.04 |
|
|
|
7 |
A |
1668 |
1638 |
111.86 |
|
|
|
8 |
A |
1470 |
1444 |
1.09 |
|
|
|
9 |
A |
1454 |
1428 |
12.46 |
|
|
|
10 |
A |
1378 |
1353 |
19.29 |
|
|
|
11 |
A |
1309 |
1286 |
15.54 |
|
|
|
12 |
A |
1282 |
1259 |
12.72 |
|
|
|
13 |
A |
1261 |
1238 |
4.51 |
|
|
|
14 |
A |
1178 |
1156 |
3.47 |
|
|
|
15 |
A |
1150 |
1130 |
0.22 |
|
|
|
16 |
A |
1091 |
1071 |
171.45 |
|
|
|
17 |
A |
1034 |
1015 |
60.50 |
|
|
|
18 |
A |
980 |
963 |
16.62 |
|
|
|
19 |
A |
928 |
911 |
18.92 |
|
|
|
20 |
A |
864 |
848 |
5.47 |
|
|
|
21 |
A |
726 |
713 |
66.03 |
|
|
|
22 |
A |
690 |
678 |
6.95 |
|
|
|
23 |
A |
672 |
660 |
14.82 |
|
|
|
24 |
A |
624 |
613 |
8.14 |
|
|
|
25 |
A |
534 |
524 |
3.62 |
|
|
|
26 |
A |
470 |
462 |
3.05 |
|
|
|
27 |
A |
380 |
373 |
129.81 |
|
|
|
28 |
A |
342 |
336 |
10.28 |
|
|
|
29 |
A |
257 |
253 |
6.14 |
|
|
|
30 |
A |
168 |
165 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20276.6 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 19911.6 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 |
0.265 |
|
|
|
2 |
C |
0.045 |
|
|
|
3 |
C |
-0.224 |
|
|
|
4 |
C |
-0.481 |
|
|
|
5 |
C |
-0.604 |
|
|
|
6 |
O |
-0.532 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.229 |
|
|
|
9 |
H |
0.256 |
|
|
|
10 |
H |
0.233 |
|
|
|
11 |
H |
0.246 |
|
|
|
12 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.411 |
2.572 |
0.116 |
2.607 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.192 |
-5.555 |
0.755 |
y |
-5.555 |
-41.590 |
-0.026 |
z |
0.755 |
-0.026 |
-45.029 |
|
Traceless |
| x | y | z |
x |
7.117 |
-5.555 |
0.755 |
y |
-5.555 |
-0.979 |
-0.026 |
z |
0.755 |
-0.026 |
-6.138 |
|
Polar |
3z2-r2 | -12.276 |
x2-y2 | 5.397 |
xy | -5.555 |
xz | 0.755 |
yz | -0.026 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.860 |
0.247 |
-0.012 |
y |
0.247 |
9.598 |
0.176 |
z |
-0.012 |
0.176 |
4.967 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |