Vibrational Frequencies calculated at M06-2X/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 |
A1 |
3655 |
3462 |
3.65 |
|
|
|
2 |
A1 |
1836 |
1739 |
358.64 |
|
|
|
3 |
A1 |
1296 |
1227 |
59.89 |
|
|
|
4 |
A1 |
979 |
927 |
10.95 |
|
|
|
5 |
A1 |
544 |
516 |
8.43 |
|
|
|
6 |
A2 |
566 |
536 |
0.00 |
|
|
|
7 |
B1 |
783 |
742 |
120.33 |
|
|
|
8 |
B1 |
642 |
608 |
293.32 |
|
|
|
9 |
B2 |
3653 |
3460 |
138.45 |
|
|
|
10 |
B2 |
1545 |
1463 |
120.07 |
|
|
|
11 |
B2 |
1116 |
1057 |
467.25 |
|
|
|
12 |
B2 |
603 |
571 |
65.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8609.0 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8154.4 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.878 |
|
|
|
2 |
O |
-0.516 |
|
|
|
3 |
O |
-0.580 |
|
|
|
4 |
O |
-0.580 |
|
|
|
5 |
H |
0.399 |
|
|
|
6 |
H |
0.399 |
|
|
|
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 |
0.366 |
0.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.560 |
0.000 |
0.000 |
y |
0.000 |
-12.944 |
0.000 |
z |
0.000 |
0.000 |
-29.448 |
|
Traceless |
| x | y | z |
x |
-0.363 |
0.000 |
0.000 |
y |
0.000 |
12.560 |
0.000 |
z |
0.000 |
0.000 |
-12.196 |
|
Polar |
3z2-r2 | -24.393 |
x2-y2 | -8.615 |
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 |
0.885 |
0.000 |
0.000 |
y |
0.000 |
3.313 |
0.000 |
z |
0.000 |
0.000 |
2.756 |
<r2> (average value of r
2) Å
2
<r2> |
61.721 |
(<r2>)1/2 |
7.856 |