Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3103 |
3049 |
11.09 |
|
|
|
2 |
A' |
3016 |
2964 |
35.08 |
|
|
|
3 |
A' |
2963 |
2912 |
6.82 |
|
|
|
4 |
A' |
1453 |
1428 |
5.32 |
|
|
|
5 |
A' |
1358 |
1334 |
33.78 |
|
|
|
6 |
A' |
1353 |
1330 |
56.32 |
|
|
|
7 |
A' |
1138 |
1119 |
51.67 |
|
|
|
8 |
A' |
1062 |
1043 |
7.68 |
|
|
|
9 |
A' |
814 |
800 |
0.76 |
|
|
|
10 |
A' |
390 |
383 |
1.45 |
|
|
|
11 |
A" |
3019 |
2967 |
8.20 |
|
|
|
12 |
A" |
1443 |
1418 |
11.52 |
|
|
|
13 |
A" |
1015 |
997 |
4.69 |
|
|
|
14 |
A" |
747 |
734 |
16.10 |
|
|
|
15 |
A" |
150 |
148 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11511.3 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 11313.3 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.022 |
|
|
|
2 |
C |
-0.514 |
|
|
|
3 |
S |
-0.186 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.782 |
1.967 |
0.000 |
2.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.764 |
-0.621 |
0.000 |
y |
-0.621 |
-25.571 |
0.000 |
z |
0.000 |
0.000 |
-26.152 |
|
Traceless |
| x | y | z |
x |
-0.902 |
-0.621 |
0.000 |
y |
-0.621 |
0.887 |
0.000 |
z |
0.000 |
0.000 |
0.015 |
|
Polar |
3z2-r2 | 0.031 |
x2-y2 | -1.193 |
xy | -0.621 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.671 |
-1.958 |
0.000 |
y |
-1.958 |
7.808 |
0.000 |
z |
0.000 |
0.000 |
4.467 |
<r2> (average value of r
2) Å
2
<r2> |
75.042 |
(<r2>)1/2 |
8.663 |