Vibrational Frequencies calculated at B3LYP/6-311G**
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 |
3145 |
3040 |
8.06 |
|
|
|
2 |
A |
3129 |
3025 |
0.14 |
|
|
|
3 |
A |
3044 |
2943 |
3.00 |
|
|
|
4 |
A |
1476 |
1427 |
10.18 |
|
|
|
5 |
A |
1461 |
1413 |
9.81 |
|
|
|
6 |
A |
1357 |
1312 |
0.43 |
|
|
|
7 |
A |
984 |
951 |
1.23 |
|
|
|
8 |
A |
982 |
949 |
7.16 |
|
|
|
9 |
A |
683 |
661 |
0.20 |
|
|
|
10 |
A |
450 |
435 |
0.23 |
|
|
|
11 |
A |
254 |
246 |
0.19 |
|
|
|
12 |
A |
182 |
176 |
1.79 |
|
|
|
13 |
A |
147 |
142 |
1.25 |
|
|
|
14 |
A |
62 |
60 |
2.63 |
|
|
|
15 |
B |
3144 |
3040 |
4.18 |
|
|
|
16 |
B |
3129 |
3025 |
7.40 |
|
|
|
17 |
B |
3044 |
2943 |
32.46 |
|
|
|
18 |
B |
1475 |
1426 |
16.15 |
|
|
|
19 |
B |
1461 |
1413 |
11.19 |
|
|
|
20 |
B |
1359 |
1314 |
8.28 |
|
|
|
21 |
B |
984 |
951 |
1.29 |
|
|
|
22 |
B |
976 |
944 |
18.28 |
|
|
|
23 |
B |
682 |
660 |
1.85 |
|
|
|
24 |
B |
423 |
409 |
25.20 |
|
|
|
25 |
B |
268 |
259 |
1.17 |
|
|
|
26 |
B |
171 |
166 |
0.71 |
|
|
|
27 |
B |
95 |
92 |
3.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17283.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 16710.0 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.057 |
|
|
|
2 |
S |
0.018 |
|
|
|
3 |
S |
0.018 |
|
|
|
4 |
C |
-0.462 |
|
|
|
5 |
C |
-0.462 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.161 |
|
|
|
11 |
H |
0.163 |
|
|
|
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 |
-1.351 |
1.351 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.628 |
6.775 |
0.000 |
y |
6.775 |
-52.378 |
0.000 |
z |
0.000 |
0.000 |
-55.015 |
|
Traceless |
| x | y | z |
x |
4.069 |
6.775 |
0.000 |
y |
6.775 |
-0.056 |
0.000 |
z |
0.000 |
0.000 |
-4.012 |
|
Polar |
3z2-r2 | -8.025 |
x2-y2 | 2.750 |
xy | 6.775 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.317 |
2.348 |
0.000 |
y |
2.348 |
15.701 |
0.000 |
z |
0.000 |
0.000 |
9.783 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |