Vibrational Frequencies calculated at HF/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3304 |
2991 |
2.72 |
|
|
|
2 |
A1 |
3204 |
2901 |
2.36 |
|
|
|
3 |
A1 |
1577 |
1428 |
1.75 |
|
|
|
4 |
A1 |
1497 |
1355 |
25.81 |
|
|
|
5 |
A1 |
1286 |
1164 |
194.54 |
|
|
|
6 |
A1 |
1102 |
998 |
1.53 |
|
|
|
7 |
A1 |
761 |
689 |
9.47 |
|
|
|
8 |
A1 |
548 |
496 |
36.72 |
|
|
|
9 |
A1 |
293 |
266 |
2.64 |
|
|
|
10 |
A2 |
3305 |
2993 |
0.00 |
|
|
|
11 |
A2 |
1564 |
1417 |
0.00 |
|
|
|
12 |
A2 |
1023 |
926 |
0.00 |
|
|
|
13 |
A2 |
323 |
293 |
0.00 |
|
|
|
14 |
A2 |
195 |
177 |
0.00 |
|
|
|
15 |
B1 |
3311 |
2998 |
7.47 |
|
|
|
16 |
B1 |
1583 |
1433 |
2.30 |
|
|
|
17 |
B1 |
1491 |
1350 |
290.34 |
|
|
|
18 |
B1 |
1086 |
984 |
0.90 |
|
|
|
19 |
B1 |
388 |
351 |
0.59 |
|
|
|
20 |
B1 |
228 |
207 |
0.46 |
|
|
|
21 |
B2 |
3302 |
2990 |
0.01 |
|
|
|
22 |
B2 |
3201 |
2898 |
0.34 |
|
|
|
23 |
B2 |
1568 |
1420 |
4.18 |
|
|
|
24 |
B2 |
1479 |
1339 |
12.02 |
|
|
|
25 |
B2 |
1035 |
937 |
90.97 |
|
|
|
26 |
B2 |
823 |
745 |
33.21 |
|
|
|
27 |
B2 |
504 |
457 |
52.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19990.2 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18101.1 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.826 |
|
|
|
2 |
O |
-0.444 |
|
|
|
3 |
O |
-0.444 |
|
|
|
4 |
C |
-0.534 |
|
|
|
5 |
C |
-0.534 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.204 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.701 |
4.701 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.779 |
0.000 |
0.000 |
y |
0.000 |
-31.215 |
0.000 |
z |
0.000 |
0.000 |
-37.921 |
|
Traceless |
| x | y | z |
x |
-8.211 |
0.000 |
0.000 |
y |
0.000 |
9.135 |
0.000 |
z |
0.000 |
0.000 |
-0.925 |
|
Polar |
3z2-r2 | -1.849 |
x2-y2 | -11.564 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.882 |
0.000 |
0.000 |
y |
0.000 |
6.521 |
0.000 |
z |
0.000 |
0.000 |
6.020 |
<r2> (average value of r
2) Å
2
<r2> |
124.145 |
(<r2>)1/2 |
11.142 |