Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
1667 |
1648 |
469.31 |
|
|
|
2 |
A1 |
905 |
895 |
67.03 |
|
|
|
3 |
A1 |
709 |
701 |
4.01 |
|
|
|
4 |
A1 |
415 |
410 |
67.70 |
|
|
|
5 |
B1 |
768 |
759 |
4.69 |
|
|
|
6 |
B1 |
99 |
98 |
22.96 |
|
|
|
7 |
B2 |
796 |
787 |
254.11 |
|
|
|
8 |
B2 |
464 |
459 |
60.57 |
|
|
|
9 |
B2 |
423i |
418i |
102.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2700.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2669.2 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.516 |
|
|
|
2 |
O |
-0.525 |
|
|
|
3 |
Ca |
1.299 |
|
|
|
4 |
O |
-0.645 |
|
|
|
5 |
O |
-0.645 |
|
|
|
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 |
15.175 |
15.175 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.617 |
0.000 |
0.000 |
y |
0.000 |
-44.854 |
0.000 |
z |
0.000 |
0.000 |
-28.436 |
|
Traceless |
| x | y | z |
x |
3.028 |
0.000 |
0.000 |
y |
0.000 |
-13.828 |
0.000 |
z |
0.000 |
0.000 |
10.799 |
|
Polar |
3z2-r2 | 21.599 |
x2-y2 | 11.237 |
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 |
5.288 |
0.000 |
0.000 |
y |
0.000 |
7.768 |
0.000 |
z |
0.000 |
0.000 |
15.573 |
<r2> (average value of r
2) Å
2
<r2> |
141.082 |
(<r2>)1/2 |
11.878 |