Vibrational Frequencies calculated at LSDA/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 |
A' |
2355 |
2319 |
19.29 |
|
|
|
| 2 |
A' |
1801 |
1774 |
143.68 |
|
|
|
| 3 |
A' |
1234 |
1216 |
8.07 |
|
|
|
| 4 |
A' |
839 |
827 |
103.37 |
|
|
|
| 5 |
A' |
667 |
657 |
29.64 |
|
|
|
| 6 |
A" |
810 |
798 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3853.0 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3795.2 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.267 |
|
|
|
| 2 |
H |
0.226 |
|
|
|
| 3 |
O |
-0.246 |
|
|
|
| 4 |
O |
-0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.004 |
1.664 |
0.000 |
1.664 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.125 |
-0.006 |
0.000 |
| y |
-0.006 |
-14.366 |
0.000 |
| z |
0.000 |
0.000 |
-16.367 |
|
| Traceless |
| | x | y | z |
| x |
-5.759 |
-0.006 |
0.000 |
| y |
-0.006 |
4.380 |
0.000 |
| z |
0.000 |
0.000 |
1.379 |
|
| Polar |
| 3z2-r2 | 2.757 |
| x2-y2 | -6.759 |
| xy | -0.006 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.146 |
0.001 |
0.000 |
| y |
0.001 |
2.750 |
0.000 |
| z |
0.000 |
0.000 |
1.741 |
<r2> (average value of r
2) Å
2
| <r2> |
35.352 |
| (<r2>)1/2 |
5.946 |