Vibrational Frequencies calculated at B3LYPultrafine/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 |
3170 |
3037 |
7.54 |
|
|
|
2 |
A |
3154 |
3022 |
0.14 |
|
|
|
3 |
A |
3067 |
2938 |
3.02 |
|
|
|
4 |
A |
1508 |
1444 |
7.57 |
|
|
|
5 |
A |
1490 |
1428 |
9.38 |
|
|
|
6 |
A |
1378 |
1320 |
0.36 |
|
|
|
7 |
A |
993 |
952 |
0.11 |
|
|
|
8 |
A |
991 |
949 |
6.19 |
|
|
|
9 |
A |
689 |
660 |
0.20 |
|
|
|
10 |
A |
466 |
446 |
0.29 |
|
|
|
11 |
A |
257 |
246 |
0.35 |
|
|
|
12 |
A |
179 |
172 |
2.09 |
|
|
|
13 |
A |
145 |
139 |
0.92 |
|
|
|
14 |
A |
60 |
58 |
2.65 |
|
|
|
15 |
B |
3170 |
3037 |
3.98 |
|
|
|
16 |
B |
3154 |
3022 |
6.98 |
|
|
|
17 |
B |
3067 |
2938 |
29.47 |
|
|
|
18 |
B |
1507 |
1443 |
15.22 |
|
|
|
19 |
B |
1490 |
1427 |
8.39 |
|
|
|
20 |
B |
1380 |
1322 |
10.75 |
|
|
|
21 |
B |
993 |
952 |
3.81 |
|
|
|
22 |
B |
985 |
943 |
14.06 |
|
|
|
23 |
B |
688 |
659 |
1.36 |
|
|
|
24 |
B |
444 |
425 |
23.58 |
|
|
|
25 |
B |
268 |
257 |
1.21 |
|
|
|
26 |
B |
164 |
158 |
0.70 |
|
|
|
27 |
B |
93 |
89 |
3.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17475.4 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 16741.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.063 |
|
|
|
2 |
S |
0.032 |
|
|
|
3 |
S |
0.032 |
|
|
|
4 |
C |
-0.589 |
|
|
|
5 |
C |
-0.589 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.197 |
|
|
|
9 |
H |
0.201 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.201 |
|
|
|
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 |
-1.329 |
1.329 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.294 |
6.756 |
0.000 |
y |
6.756 |
-51.156 |
0.000 |
z |
0.000 |
0.000 |
-53.804 |
|
Traceless |
| x | y | z |
x |
4.186 |
6.756 |
0.000 |
y |
6.756 |
-0.107 |
0.000 |
z |
0.000 |
0.000 |
-4.079 |
|
Polar |
3z2-r2 | -8.158 |
x2-y2 | 2.862 |
xy | 6.756 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.085 |
2.440 |
0.000 |
y |
2.440 |
14.941 |
0.000 |
z |
0.000 |
0.000 |
8.900 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |