Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
3092 |
2972 |
67.96 |
|
|
|
2 |
A1 |
3067 |
2948 |
1.77 |
|
|
|
3 |
A1 |
2499 |
2402 |
30.82 |
|
|
|
4 |
A1 |
1529 |
1470 |
7.65 |
|
|
|
5 |
A1 |
1508 |
1449 |
2.15 |
|
|
|
6 |
A1 |
1322 |
1270 |
31.94 |
|
|
|
7 |
A1 |
1091 |
1048 |
3.04 |
|
|
|
8 |
A1 |
824 |
792 |
1.16 |
|
|
|
9 |
A1 |
749 |
720 |
1.41 |
|
|
|
10 |
A1 |
287 |
276 |
0.54 |
|
|
|
11 |
A1 |
124 |
119 |
0.10 |
|
|
|
12 |
A2 |
3155 |
3033 |
0.00 |
|
|
|
13 |
A2 |
1337 |
1285 |
0.00 |
|
|
|
14 |
A2 |
1123 |
1080 |
0.00 |
|
|
|
15 |
A2 |
851 |
818 |
0.00 |
|
|
|
16 |
A2 |
171 |
164 |
0.00 |
|
|
|
17 |
A2 |
89 |
86 |
0.00 |
|
|
|
18 |
B1 |
3169 |
3046 |
69.41 |
|
|
|
19 |
B1 |
3119 |
2998 |
2.15 |
|
|
|
20 |
B1 |
1291 |
1241 |
2.42 |
|
|
|
21 |
B1 |
1030 |
990 |
3.20 |
|
|
|
22 |
B1 |
784 |
753 |
12.26 |
|
|
|
23 |
B1 |
164 |
157 |
57.27 |
|
|
|
24 |
B1 |
96 |
93 |
0.08 |
|
|
|
25 |
B2 |
3085 |
2965 |
2.55 |
|
|
|
26 |
B2 |
2498 |
2401 |
52.58 |
|
|
|
27 |
B2 |
1502 |
1444 |
2.45 |
|
|
|
28 |
B2 |
1393 |
1339 |
23.77 |
|
|
|
29 |
B2 |
1277 |
1228 |
4.24 |
|
|
|
30 |
B2 |
1080 |
1038 |
0.38 |
|
|
|
31 |
B2 |
868 |
834 |
0.63 |
|
|
|
32 |
B2 |
647 |
622 |
7.68 |
|
|
|
33 |
B2 |
326 |
313 |
12.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22573.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21697.5 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.228 |
|
|
|
2 |
C |
-0.625 |
|
|
|
3 |
C |
-0.625 |
|
|
|
4 |
H |
0.221 |
|
|
|
5 |
H |
0.221 |
|
|
|
6 |
S |
-0.036 |
|
|
|
7 |
S |
-0.036 |
|
|
|
8 |
H |
0.078 |
|
|
|
9 |
H |
0.078 |
|
|
|
10 |
H |
0.238 |
|
|
|
11 |
H |
0.238 |
|
|
|
12 |
H |
0.238 |
|
|
|
13 |
H |
0.238 |
|
|
|
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 |
-3.382 |
3.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.929 |
0.000 |
0.000 |
y |
0.000 |
-46.507 |
0.000 |
z |
0.000 |
0.000 |
-46.754 |
|
Traceless |
| x | y | z |
x |
-1.299 |
0.000 |
0.000 |
y |
0.000 |
0.835 |
0.000 |
z |
0.000 |
0.000 |
0.464 |
|
Polar |
3z2-r2 | 0.928 |
x2-y2 | -1.423 |
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 |
4.950 |
0.000 |
0.000 |
y |
0.000 |
13.842 |
0.000 |
z |
0.000 |
0.000 |
8.770 |
<r2> (average value of r
2) Å
2
<r2> |
198.397 |
(<r2>)1/2 |
14.085 |