Vibrational Frequencies calculated at LSDA/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2362 |
2318 |
12.48 |
|
|
|
2 |
A' |
1815 |
1781 |
95.78 |
|
|
|
3 |
A' |
1241 |
1218 |
8.91 |
|
|
|
4 |
A' |
863 |
847 |
98.53 |
|
|
|
5 |
A' |
682 |
669 |
29.97 |
|
|
|
6 |
A" |
821 |
806 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3891.9 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3819.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.302 |
|
|
|
2 |
H |
0.241 |
|
|
|
3 |
O |
-0.272 |
|
|
|
4 |
O |
-0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.003 |
1.502 |
0.000 |
1.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.053 |
-0.004 |
0.000 |
y |
-0.004 |
-13.952 |
0.000 |
z |
0.000 |
0.000 |
-15.823 |
|
Traceless |
| x | y | z |
x |
-5.166 |
-0.004 |
0.000 |
y |
-0.004 |
3.986 |
0.000 |
z |
0.000 |
0.000 |
1.180 |
|
Polar |
3z2-r2 | 2.360 |
x2-y2 | -6.101 |
xy | -0.004 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.195 |
0.000 |
0.000 |
y |
0.000 |
2.325 |
0.000 |
z |
0.000 |
0.000 |
1.277 |
<r2> (average value of r
2) Å
2
<r2> |
34.906 |
(<r2>)1/2 |
5.908 |