Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3180 |
3054 |
0.36 |
|
|
|
2 |
A1 |
3088 |
2966 |
0.79 |
|
|
|
3 |
A1 |
1521 |
1461 |
5.18 |
|
|
|
4 |
A1 |
1434 |
1378 |
29.21 |
|
|
|
5 |
A1 |
1195 |
1147 |
170.52 |
|
|
|
6 |
A1 |
1053 |
1011 |
1.87 |
|
|
|
7 |
A1 |
707 |
679 |
15.00 |
|
|
|
8 |
A1 |
497 |
478 |
23.75 |
|
|
|
9 |
A1 |
291 |
280 |
2.83 |
|
|
|
10 |
A2 |
3188 |
3061 |
0.00 |
|
|
|
11 |
A2 |
1506 |
1447 |
0.00 |
|
|
|
12 |
A2 |
979 |
940 |
0.00 |
|
|
|
13 |
A2 |
282 |
270 |
0.00 |
|
|
|
14 |
A2 |
197 |
189 |
0.00 |
|
|
|
15 |
B1 |
3192 |
3066 |
1.81 |
|
|
|
16 |
B1 |
1526 |
1465 |
18.06 |
|
|
|
17 |
B1 |
1412 |
1356 |
194.80 |
|
|
|
18 |
B1 |
1041 |
1000 |
6.12 |
|
|
|
19 |
B1 |
364 |
349 |
0.55 |
|
|
|
20 |
B1 |
230 |
221 |
0.69 |
|
|
|
21 |
B2 |
3179 |
3053 |
0.56 |
|
|
|
22 |
B2 |
3086 |
2963 |
0.39 |
|
|
|
23 |
B2 |
1509 |
1449 |
14.18 |
|
|
|
24 |
B2 |
1419 |
1363 |
44.28 |
|
|
|
25 |
B2 |
990 |
951 |
82.27 |
|
|
|
26 |
B2 |
775 |
744 |
66.87 |
|
|
|
27 |
B2 |
443 |
425 |
32.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19141.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18383.5 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.205 |
|
|
|
2 |
O |
-0.472 |
|
|
|
3 |
O |
-0.472 |
|
|
|
4 |
C |
-0.930 |
|
|
|
5 |
C |
-0.930 |
|
|
|
6 |
H |
0.284 |
|
|
|
7 |
H |
0.284 |
|
|
|
8 |
H |
0.257 |
|
|
|
9 |
H |
0.257 |
|
|
|
10 |
H |
0.257 |
|
|
|
11 |
H |
0.257 |
|
|
|
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 |
-4.347 |
4.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.395 |
0.000 |
0.000 |
y |
0.000 |
-31.832 |
0.000 |
z |
0.000 |
0.000 |
-38.126 |
|
Traceless |
| x | y | z |
x |
-7.416 |
0.000 |
0.000 |
y |
0.000 |
8.429 |
0.000 |
z |
0.000 |
0.000 |
-1.013 |
|
Polar |
3z2-r2 | -2.026 |
x2-y2 | -10.563 |
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 |
5.671 |
0.000 |
0.000 |
y |
0.000 |
5.969 |
0.000 |
z |
0.000 |
0.000 |
5.649 |
<r2> (average value of r
2) Å
2
<r2> |
127.360 |
(<r2>)1/2 |
11.285 |