Vibrational Frequencies calculated at M06-2X/6-311G**
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 |
3435 |
3435 |
2.96 |
79.40 |
0.21 |
0.35 |
2 |
A1 |
1860 |
1860 |
0.67 |
62.31 |
0.18 |
0.31 |
3 |
A1 |
1113 |
1113 |
12.19 |
7.43 |
0.53 |
0.69 |
4 |
A1 |
921 |
921 |
56.61 |
6.46 |
0.66 |
0.80 |
5 |
A2 |
698 |
698 |
0.00 |
3.73 |
0.75 |
0.86 |
6 |
B1 |
581 |
581 |
92.75 |
0.50 |
0.75 |
0.86 |
7 |
B2 |
3358 |
3358 |
60.22 |
15.38 |
0.75 |
0.86 |
8 |
B2 |
978 |
978 |
4.91 |
2.13 |
0.75 |
0.86 |
9 |
B2 |
357 |
357 |
4.86 |
13.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6650.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6650.5 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.364 |
|
|
|
2 |
C |
0.039 |
|
|
|
3 |
C |
0.039 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.143 |
|
|
|
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 |
-2.488 |
2.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.451 |
0.000 |
0.000 |
y |
0.000 |
-11.540 |
0.000 |
z |
0.000 |
0.000 |
-18.694 |
|
Traceless |
| x | y | z |
x |
-3.334 |
0.000 |
0.000 |
y |
0.000 |
7.033 |
0.000 |
z |
0.000 |
0.000 |
-3.699 |
|
Polar |
3z2-r2 | -7.398 |
x2-y2 | -6.912 |
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 |
1.818 |
0.000 |
0.000 |
y |
0.000 |
4.447 |
0.000 |
z |
0.000 |
0.000 |
2.937 |
<r2> (average value of r
2) Å
2
<r2> |
30.331 |
(<r2>)1/2 |
5.507 |