Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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 |
3155 |
3050 |
1.11 |
|
|
|
2 |
A1 |
3059 |
2957 |
1.84 |
|
|
|
3 |
A1 |
1460 |
1412 |
3.28 |
|
|
|
4 |
A1 |
1347 |
1302 |
16.09 |
|
|
|
5 |
A1 |
1146 |
1108 |
155.91 |
|
|
|
6 |
A1 |
1006 |
973 |
0.30 |
|
|
|
7 |
A1 |
654 |
633 |
13.36 |
|
|
|
8 |
A1 |
476 |
460 |
22.72 |
|
|
|
9 |
A1 |
264 |
255 |
2.48 |
|
|
|
10 |
A2 |
3159 |
3053 |
0.00 |
|
|
|
11 |
A2 |
1450 |
1402 |
0.00 |
|
|
|
12 |
A2 |
934 |
903 |
0.00 |
|
|
|
13 |
A2 |
289 |
280 |
0.00 |
|
|
|
14 |
A2 |
170 |
165 |
0.00 |
|
|
|
15 |
B1 |
3163 |
3058 |
2.90 |
|
|
|
16 |
B1 |
1466 |
1417 |
7.38 |
|
|
|
17 |
B1 |
1331 |
1286 |
221.84 |
|
|
|
18 |
B1 |
989 |
956 |
0.48 |
|
|
|
19 |
B1 |
350 |
338 |
0.41 |
|
|
|
20 |
B1 |
200 |
193 |
0.46 |
|
|
|
21 |
B2 |
3154 |
3049 |
0.42 |
|
|
|
22 |
B2 |
3057 |
2955 |
0.01 |
|
|
|
23 |
B2 |
1451 |
1402 |
5.94 |
|
|
|
24 |
B2 |
1331 |
1287 |
11.07 |
|
|
|
25 |
B2 |
942 |
911 |
64.25 |
|
|
|
26 |
B2 |
720 |
696 |
50.68 |
|
|
|
27 |
B2 |
443 |
428 |
33.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18582.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 17963.8 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.839 |
|
|
|
2 |
O |
-0.470 |
|
|
|
3 |
O |
-0.470 |
|
|
|
4 |
C |
-0.309 |
|
|
|
5 |
C |
-0.309 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.114 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
H |
0.114 |
|
|
|
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 |
-4.551 |
4.551 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.167 |
0.000 |
0.000 |
y |
0.000 |
-31.868 |
0.000 |
z |
0.000 |
0.000 |
-38.461 |
|
Traceless |
| x | y | z |
x |
-8.003 |
0.000 |
0.000 |
y |
0.000 |
8.945 |
0.000 |
z |
0.000 |
0.000 |
-0.943 |
|
Polar |
3z2-r2 | -1.886 |
x2-y2 | -11.299 |
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 |
7.014 |
0.000 |
0.000 |
y |
0.000 |
7.924 |
0.000 |
z |
0.000 |
0.000 |
7.212 |
<r2> (average value of r
2) Å
2
<r2> |
128.524 |
(<r2>)1/2 |
11.337 |