Vibrational Frequencies calculated at TPSSh/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2330 |
2246 |
1467.83 |
|
|
|
2 |
Σ |
1958 |
1886 |
35.79 |
|
|
|
3 |
Σ |
960 |
925 |
2.59 |
|
|
|
4 |
Π |
593 |
572 |
32.11 |
|
|
|
4 |
Π |
593 |
572 |
32.11 |
|
|
|
5 |
Π |
149 |
144 |
4.03 |
|
|
|
5 |
Π |
149 |
144 |
4.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3365.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 3243.7 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.247 |
|
|
|
2 |
C |
0.056 |
|
|
|
3 |
C |
0.348 |
|
|
|
4 |
O |
-0.156 |
|
|
|
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 |
2.221 |
2.221 |
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 |
2.686 |
0.000 |
0.000 |
y |
0.000 |
2.686 |
0.000 |
z |
0.000 |
0.000 |
9.680 |
<r2> (average value of r
2) Å
2
<r2> |
67.923 |
(<r2>)1/2 |
8.242 |