Vibrational Frequencies calculated at B3LYP/CEP-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1623 |
1572 |
451.82 |
|
|
|
2 |
A1 |
871 |
844 |
74.05 |
|
|
|
3 |
A1 |
677 |
655 |
1.73 |
|
|
|
4 |
A1 |
377 |
365 |
63.83 |
|
|
|
5 |
B1 |
726 |
703 |
13.89 |
|
|
|
6 |
B1 |
119 |
115 |
42.77 |
|
|
|
7 |
B2 |
923 |
894 |
502.98 |
|
|
|
8 |
B2 |
626 |
606 |
0.03 |
|
|
|
9 |
B2 |
406 |
393 |
6.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3173.5 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 3073.2 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.010 |
|
|
|
2 |
O |
-0.147 |
|
|
|
3 |
Ca |
1.581 |
|
|
|
4 |
O |
-0.712 |
|
|
|
5 |
O |
-0.712 |
|
|
|
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 |
16.746 |
16.746 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.353 |
0.000 |
0.000 |
y |
0.000 |
-40.239 |
0.000 |
z |
0.000 |
0.000 |
-19.726 |
|
Traceless |
| x | y | z |
x |
3.629 |
0.000 |
0.000 |
y |
0.000 |
-17.200 |
0.000 |
z |
0.000 |
0.000 |
13.571 |
|
Polar |
3z2-r2 | 27.141 |
x2-y2 | 13.886 |
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 |
4.102 |
0.000 |
0.000 |
y |
0.000 |
5.929 |
0.000 |
z |
0.000 |
0.000 |
13.136 |
<r2> (average value of r
2) Å
2
<r2> |
76.477 |
(<r2>)1/2 |
8.745 |