Vibrational Frequencies calculated at HF/daug-cc-pVDZ
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 |
1498 |
1366 |
0.00 |
16.50 |
0.09 |
0.16 |
2 |
Σu |
2542 |
2318 |
1069.96 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
770 |
702 |
58.78 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
770 |
702 |
58.78 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2789.9 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 2544.4 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.993 |
|
|
|
2 |
O |
-0.497 |
|
|
|
3 |
O |
-0.497 |
|
|
|
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 |
-14.778 |
0.000 |
0.000 |
y |
0.000 |
-14.778 |
0.000 |
z |
0.000 |
0.000 |
-19.824 |
|
Traceless |
| x | y | z |
x |
2.523 |
0.000 |
0.000 |
y |
0.000 |
2.523 |
0.000 |
z |
0.000 |
0.000 |
-5.047 |
|
Polar |
3z2-r2 | -10.094 |
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 |
1.741 |
0.000 |
0.000 |
y |
0.000 |
1.741 |
0.000 |
z |
0.000 |
0.000 |
3.407 |
<r2> (average value of r
2) Å
2
<r2> |
31.129 |
(<r2>)1/2 |
5.579 |