Vibrational Frequencies calculated at HF/Def2TZVPP
| 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 |
2467 |
2236 |
2730.14 |
|
|
|
| 2 |
Σ |
2149 |
1948 |
273.60 |
|
|
|
| 3 |
Σ |
1029 |
933 |
1.66 |
|
|
|
| 4 |
Π |
681 |
617 |
59.39 |
|
|
|
| 4 |
Π |
681 |
617 |
59.39 |
|
|
|
| 5 |
Π |
107 |
97 |
1.19 |
|
|
|
| 5 |
Π |
107 |
97 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3610.1 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 3272.2 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 HF/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.042 |
|
|
|
| 2 |
C |
-0.153 |
|
|
|
| 3 |
C |
0.370 |
|
|
|
| 4 |
O |
-0.176 |
|
|
|
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 |
2.268 |
2.268 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.527 |
0.000 |
0.000 |
| y |
0.000 |
-21.527 |
0.000 |
| z |
0.000 |
0.000 |
-30.236 |
|
| Traceless |
| | x | y | z |
| x |
4.355 |
0.000 |
0.000 |
| y |
0.000 |
4.355 |
0.000 |
| z |
0.000 |
0.000 |
-8.709 |
|
| Polar |
| 3z2-r2 | -17.419 |
| 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 |
3.054 |
0.000 |
0.000 |
| y |
0.000 |
3.054 |
0.000 |
| z |
0.000 |
0.000 |
9.177 |
<r2> (average value of r
2) Å
2
| <r2> |
66.426 |
| (<r2>)1/2 |
8.150 |