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 |
3116 |
3055 |
16.05 |
179.55 |
0.12 |
0.22 |
2 |
A1 |
1805 |
1769 |
317.01 |
3.11 |
0.22 |
0.36 |
3 |
A1 |
1366 |
1339 |
1.36 |
20.16 |
0.55 |
0.71 |
4 |
A1 |
842 |
826 |
13.37 |
28.85 |
0.28 |
0.43 |
5 |
B1 |
646 |
633 |
91.20 |
0.35 |
0.75 |
0.86 |
6 |
B1 |
408 |
400 |
1.01 |
1.68 |
0.75 |
0.86 |
7 |
B2 |
3192 |
3129 |
1.29 |
114.05 |
0.75 |
0.86 |
8 |
B2 |
922 |
904 |
0.24 |
0.55 |
0.75 |
0.86 |
9 |
B2 |
350 |
343 |
1.68 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6322.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 6198.8 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 |
-0.472 |
|
|
|
2 |
C |
0.112 |
|
|
|
3 |
S |
-0.039 |
|
|
|
4 |
H |
0.199 |
|
|
|
5 |
H |
0.199 |
|
|
|
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 |
-1.309 |
1.309 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.799 |
0.000 |
0.000 |
y |
0.000 |
-22.866 |
0.000 |
z |
0.000 |
0.000 |
-21.241 |
|
Traceless |
| x | y | z |
x |
-4.745 |
0.000 |
0.000 |
y |
0.000 |
1.154 |
0.000 |
z |
0.000 |
0.000 |
3.591 |
|
Polar |
3z2-r2 | 7.182 |
x2-y2 | -3.933 |
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 |
2.456 |
0.000 |
0.000 |
y |
0.000 |
3.265 |
0.000 |
z |
0.000 |
0.000 |
10.329 |
<r2> (average value of r
2) Å
2
<r2> |
67.453 |
(<r2>)1/2 |
8.213 |