Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3016 |
2957 |
68.53 |
|
|
|
2 |
A1 |
3002 |
2943 |
1.79 |
|
|
|
3 |
A1 |
2633 |
2582 |
20.46 |
|
|
|
4 |
A1 |
1506 |
1477 |
1.54 |
|
|
|
5 |
A1 |
1492 |
1462 |
0.20 |
|
|
|
6 |
A1 |
1295 |
1269 |
37.89 |
|
|
|
7 |
A1 |
1083 |
1062 |
2.80 |
|
|
|
8 |
A1 |
832 |
816 |
1.07 |
|
|
|
9 |
A1 |
767 |
752 |
1.37 |
|
|
|
10 |
A1 |
290 |
284 |
0.43 |
|
|
|
11 |
A1 |
124 |
122 |
0.22 |
|
|
|
12 |
A2 |
3059 |
2999 |
0.00 |
|
|
|
13 |
A2 |
1325 |
1299 |
0.00 |
|
|
|
14 |
A2 |
1109 |
1087 |
0.00 |
|
|
|
15 |
A2 |
834 |
818 |
0.00 |
|
|
|
16 |
A2 |
172 |
169 |
0.00 |
|
|
|
17 |
A2 |
79 |
77 |
0.00 |
|
|
|
18 |
B1 |
3077 |
3016 |
50.02 |
|
|
|
19 |
B1 |
3041 |
2981 |
0.05 |
|
|
|
20 |
B1 |
1272 |
1247 |
2.65 |
|
|
|
21 |
B1 |
1016 |
996 |
4.76 |
|
|
|
22 |
B1 |
753 |
738 |
4.28 |
|
|
|
23 |
B1 |
160 |
156 |
42.93 |
|
|
|
24 |
B1 |
94 |
92 |
0.09 |
|
|
|
25 |
B2 |
3006 |
2947 |
2.63 |
|
|
|
26 |
B2 |
2633 |
2581 |
43.76 |
|
|
|
27 |
B2 |
1486 |
1457 |
3.62 |
|
|
|
28 |
B2 |
1372 |
1345 |
20.92 |
|
|
|
29 |
B2 |
1234 |
1210 |
25.65 |
|
|
|
30 |
B2 |
1043 |
1022 |
0.20 |
|
|
|
31 |
B2 |
883 |
866 |
0.01 |
|
|
|
32 |
B2 |
675 |
662 |
4.96 |
|
|
|
33 |
B2 |
325 |
319 |
9.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22341.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 21904.0 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.288 |
|
|
|
2 |
C |
-0.411 |
|
|
|
3 |
C |
-0.411 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
S |
-0.081 |
|
|
|
7 |
S |
-0.081 |
|
|
|
8 |
H |
0.096 |
|
|
|
9 |
H |
0.096 |
|
|
|
10 |
H |
0.180 |
|
|
|
11 |
H |
0.180 |
|
|
|
12 |
H |
0.180 |
|
|
|
13 |
H |
0.180 |
|
|
|
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 |
-3.038 |
3.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.082 |
0.000 |
0.000 |
y |
0.000 |
-47.318 |
0.000 |
z |
0.000 |
0.000 |
-45.785 |
|
Traceless |
| x | y | z |
x |
-2.531 |
0.000 |
0.000 |
y |
0.000 |
0.116 |
0.000 |
z |
0.000 |
0.000 |
2.415 |
|
Polar |
3z2-r2 | 4.830 |
x2-y2 | -1.764 |
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 |
7.013 |
0.000 |
0.000 |
y |
0.000 |
13.456 |
0.000 |
z |
0.000 |
0.000 |
8.615 |
<r2> (average value of r
2) Å
2
<r2> |
350.019 |
(<r2>)1/2 |
18.709 |