Vibrational Frequencies calculated at TPSSh/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 |
Σg |
2246 |
2161 |
0.00 |
65.22 |
0.43 |
0.60 |
2 |
Σg |
780 |
750 |
0.00 |
41.37 |
0.21 |
0.35 |
3 |
Σu |
2402 |
2312 |
2764.66 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1627 |
1566 |
119.08 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
588 |
566 |
0.00 |
0.35 |
0.75 |
0.86 |
5 |
Πg |
588 |
566 |
0.00 |
0.35 |
0.75 |
0.86 |
6 |
Πu |
671 |
645 |
52.91 |
0.00 |
0.00 |
0.00 |
6 |
Πu |
671 |
645 |
52.91 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
162 |
156 |
0.64 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
162 |
156 |
0.64 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4947.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 4761.8 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 TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.718 |
|
|
|
2 |
C |
-0.352 |
|
|
|
3 |
C |
-0.352 |
|
|
|
4 |
O |
-0.507 |
|
|
|
5 |
O |
-0.507 |
|
|
|
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 |
0.000 |
0.000 |
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 |
2.554 |
0.000 |
0.000 |
y |
0.000 |
2.554 |
0.000 |
z |
0.000 |
0.000 |
12.742 |
<r2> (average value of r
2) Å
2
<r2> |
133.772 |
(<r2>)1/2 |
11.566 |