Vibrational Frequencies calculated at B97D3/cc-pVQZ
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 |
3062 |
3062 |
21.65 |
|
|
|
2 |
A1 |
1463 |
1463 |
4.03 |
|
|
|
3 |
A1 |
1122 |
1122 |
1.19 |
|
|
|
4 |
A1 |
1019 |
1019 |
0.61 |
|
|
|
5 |
A1 |
618 |
618 |
22.34 |
|
|
|
6 |
A2 |
3140 |
3140 |
0.00 |
|
|
|
7 |
A2 |
1171 |
1171 |
0.00 |
|
|
|
8 |
A2 |
886 |
886 |
0.00 |
|
|
|
9 |
B1 |
3155 |
3155 |
9.17 |
|
|
|
10 |
B1 |
941 |
941 |
3.85 |
|
|
|
11 |
B1 |
821 |
821 |
0.35 |
|
|
|
12 |
B2 |
3063 |
3063 |
19.51 |
|
|
|
13 |
B2 |
1445 |
1445 |
0.23 |
|
|
|
14 |
B2 |
1047 |
1047 |
23.37 |
|
|
|
15 |
B2 |
668 |
668 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11810.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11810.3 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.043 |
|
|
|
2 |
C |
-0.251 |
|
|
|
3 |
C |
-0.251 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.136 |
|
|
|
7 |
H |
0.136 |
|
|
|
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 |
-1.907 |
1.907 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.142 |
0.000 |
0.000 |
y |
0.000 |
-24.476 |
0.000 |
z |
0.000 |
0.000 |
-26.311 |
|
Traceless |
| x | y | z |
x |
-0.749 |
0.000 |
0.000 |
y |
0.000 |
1.750 |
0.000 |
z |
0.000 |
0.000 |
-1.001 |
|
Polar |
3z2-r2 | -2.002 |
x2-y2 | -1.666 |
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 |
5.242 |
0.000 |
0.000 |
y |
0.000 |
6.106 |
0.000 |
z |
0.000 |
0.000 |
7.555 |
<r2> (average value of r
2) Å
2
<r2> |
56.579 |
(<r2>)1/2 |
7.522 |