Vibrational Frequencies calculated at B3LYP/3-21G*
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' |
2648 |
2548 |
21.76 |
|
|
|
2 |
A' |
1681 |
1617 |
110.36 |
|
|
|
3 |
A' |
1203 |
1157 |
18.15 |
|
|
|
4 |
A' |
900 |
866 |
6.94 |
|
|
|
5 |
A' |
463 |
445 |
39.02 |
|
|
|
6 |
A" |
920 |
885 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3907.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 3759.3 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.443 |
|
|
|
2 |
H |
0.244 |
|
|
|
3 |
O |
-0.410 |
|
|
|
4 |
O |
-0.277 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.056 |
1.380 |
0.000 |
1.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.280 |
-0.979 |
0.000 |
y |
-0.979 |
-14.255 |
0.000 |
z |
0.000 |
0.000 |
-15.707 |
|
Traceless |
| x | y | z |
x |
-5.300 |
-0.979 |
0.000 |
y |
-0.979 |
3.739 |
0.000 |
z |
0.000 |
0.000 |
1.561 |
|
Polar |
3z2-r2 | 3.121 |
x2-y2 | -6.026 |
xy | -0.979 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.596 |
0.434 |
0.000 |
y |
0.434 |
2.182 |
0.000 |
z |
0.000 |
0.000 |
0.861 |
<r2> (average value of r
2) Å
2
<r2> |
35.741 |
(<r2>)1/2 |
5.978 |