Vibrational Frequencies calculated at BLYP/6-31G**
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 |
3093 |
3069 |
9.37 |
|
|
|
2 |
A |
3075 |
3052 |
0.17 |
|
|
|
3 |
A |
2986 |
2963 |
2.79 |
|
|
|
4 |
A |
1455 |
1443 |
5.93 |
|
|
|
5 |
A |
1437 |
1426 |
8.15 |
|
|
|
6 |
A |
1316 |
1306 |
0.64 |
|
|
|
7 |
A |
950 |
942 |
0.35 |
|
|
|
8 |
A |
947 |
940 |
5.74 |
|
|
|
9 |
A |
641 |
636 |
0.40 |
|
|
|
10 |
A |
430 |
427 |
0.18 |
|
|
|
11 |
A |
241 |
239 |
0.21 |
|
|
|
12 |
A |
167 |
166 |
2.00 |
|
|
|
13 |
A |
132 |
131 |
0.73 |
|
|
|
14 |
A |
61 |
61 |
2.58 |
|
|
|
15 |
B |
3093 |
3069 |
4.53 |
|
|
|
16 |
B |
3075 |
3051 |
8.54 |
|
|
|
17 |
B |
2986 |
2963 |
29.15 |
|
|
|
18 |
B |
1454 |
1443 |
14.84 |
|
|
|
19 |
B |
1436 |
1425 |
6.29 |
|
|
|
20 |
B |
1318 |
1308 |
17.73 |
|
|
|
21 |
B |
951 |
943 |
2.33 |
|
|
|
22 |
B |
941 |
933 |
12.64 |
|
|
|
23 |
B |
640 |
635 |
1.62 |
|
|
|
24 |
B |
389 |
386 |
35.15 |
|
|
|
25 |
B |
257 |
255 |
1.02 |
|
|
|
26 |
B |
150 |
149 |
0.63 |
|
|
|
27 |
B |
93 |
92 |
3.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16856.5 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16726.7 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.068 |
|
|
|
2 |
S |
0.023 |
|
|
|
3 |
S |
0.023 |
|
|
|
4 |
C |
-0.423 |
|
|
|
5 |
C |
-0.423 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.149 |
|
|
|
10 |
H |
0.147 |
|
|
|
11 |
H |
0.149 |
|
|
|
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 |
-1.283 |
1.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.278 |
6.876 |
0.000 |
y |
6.876 |
-50.752 |
0.000 |
z |
0.000 |
0.000 |
-53.826 |
|
Traceless |
| x | y | z |
x |
4.011 |
6.876 |
0.000 |
y |
6.876 |
0.300 |
0.000 |
z |
0.000 |
0.000 |
-4.311 |
|
Polar |
3z2-r2 | -8.623 |
x2-y2 | 2.474 |
xy | 6.876 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.569 |
2.845 |
0.000 |
y |
2.845 |
16.396 |
0.000 |
z |
0.000 |
0.000 |
9.131 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |