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 |
A |
226 |
226 |
6.19 |
12.41 |
0.58 |
0.73 |
2 |
A |
298 |
298 |
17.87 |
8.01 |
0.62 |
0.77 |
3 |
A |
609 |
609 |
3.62 |
14.43 |
0.20 |
0.34 |
4 |
A |
892 |
892 |
4.01 |
11.04 |
0.44 |
0.61 |
5 |
A |
1193 |
1193 |
1.66 |
22.08 |
0.66 |
0.79 |
6 |
A |
1437 |
1437 |
1.34 |
17.50 |
0.74 |
0.85 |
7 |
A |
2648 |
2648 |
5.01 |
120.37 |
0.15 |
0.26 |
8 |
A |
3043 |
3043 |
12.54 |
100.28 |
0.10 |
0.19 |
9 |
B |
259 |
259 |
46.51 |
1.13 |
0.75 |
0.86 |
10 |
B |
692 |
692 |
39.58 |
2.22 |
0.75 |
0.86 |
11 |
B |
712 |
712 |
7.79 |
7.57 |
0.75 |
0.86 |
12 |
B |
996 |
996 |
25.30 |
8.21 |
0.75 |
0.86 |
13 |
B |
1250 |
1250 |
31.71 |
4.69 |
0.75 |
0.86 |
14 |
B |
2647 |
2647 |
13.92 |
92.62 |
0.75 |
0.86 |
15 |
B |
3107 |
3107 |
2.73 |
70.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10003.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10003.7 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.478 |
|
|
|
2 |
S |
-0.030 |
|
|
|
3 |
S |
-0.030 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.085 |
|
|
|
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 |
0.435 |
0.435 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.349 |
1.927 |
0.000 |
y |
1.927 |
-38.797 |
0.000 |
z |
0.000 |
0.000 |
-32.089 |
|
Traceless |
| x | y | z |
x |
4.093 |
1.927 |
0.000 |
y |
1.927 |
-7.078 |
0.000 |
z |
0.000 |
0.000 |
2.985 |
|
Polar |
3z2-r2 | 5.969 |
x2-y2 | 7.448 |
xy | 1.927 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.364 |
0.138 |
0.000 |
y |
0.138 |
8.353 |
0.000 |
z |
0.000 |
0.000 |
5.501 |
<r2> (average value of r
2) Å
2
<r2> |
117.668 |
(<r2>)1/2 |
10.847 |