Vibrational Frequencies calculated at HSEh1PBE/6-311G*
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 |
2311 |
2218 |
0.00 |
45.80 |
0.32 |
0.48 |
2 |
Σg |
791 |
759 |
0.00 |
33.95 |
0.25 |
0.40 |
3 |
Σu |
2443 |
2344 |
2964.93 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1674 |
1606 |
93.17 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
604 |
580 |
0.00 |
0.29 |
0.75 |
0.86 |
5 |
Πg |
604 |
580 |
0.00 |
0.29 |
0.75 |
0.86 |
6 |
Πu |
600 |
576 |
75.19 |
0.00 |
0.00 |
0.00 |
6 |
Πu |
600 |
576 |
75.19 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
73 |
70 |
0.39 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
73 |
70 |
0.39 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4887.0 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4689.5 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.119 |
|
|
|
2 |
C |
0.256 |
|
|
|
3 |
C |
0.256 |
|
|
|
4 |
O |
-0.197 |
|
|
|
5 |
O |
-0.197 |
|
|
|
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
Primitive |
| x | y | z |
x |
-25.711 |
0.000 |
0.000 |
y |
0.000 |
-25.711 |
0.000 |
z |
0.000 |
0.000 |
-32.727 |
|
Traceless |
| x | y | z |
x |
3.508 |
0.000 |
0.000 |
y |
0.000 |
3.508 |
0.000 |
z |
0.000 |
0.000 |
-7.016 |
|
Polar |
3z2-r2 | -14.032 |
x2-y2 | 0.000 |
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 |
2.168 |
0.000 |
0.000 |
y |
0.000 |
2.168 |
0.000 |
z |
0.000 |
0.000 |
11.343 |
<r2> (average value of r
2) Å
2
<r2> |
131.313 |
(<r2>)1/2 |
11.459 |