Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
| 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' |
2628 |
2536 |
89.97 |
142.57 |
0.35 |
0.51 |
| 2 |
A' |
1923 |
1855 |
73.54 |
15.49 |
0.35 |
0.52 |
| 3 |
A' |
1122 |
1082 |
38.24 |
12.03 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2835.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2736.7 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 TPSSh/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.064 |
|
|
|
| 2 |
H |
0.155 |
|
|
|
| 3 |
O |
-0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.857 |
1.192 |
0.000 |
1.468 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.904 |
-0.349 |
0.000 |
| y |
-0.349 |
2.588 |
0.000 |
| z |
0.000 |
0.000 |
1.357 |
<r2> (average value of r
2) Å
2
| <r2> |
14.033 |
| (<r2>)1/2 |
3.746 |