Vibrational Frequencies calculated at M06-2X/STO-3G
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' |
3633 |
3633 |
5.50 |
|
|
|
2 |
A' |
3423 |
3423 |
74.69 |
|
|
|
3 |
A' |
1598 |
1598 |
24.01 |
|
|
|
4 |
A' |
1512 |
1512 |
28.66 |
|
|
|
5 |
A' |
1325 |
1325 |
8.19 |
|
|
|
6 |
A' |
1155 |
1155 |
15.54 |
|
|
|
7 |
A' |
523 |
523 |
1.36 |
|
|
|
8 |
A" |
726 |
726 |
38.51 |
|
|
|
9 |
A" |
623 |
623 |
22.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7259.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7259.1 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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.002 |
|
|
|
2 |
C |
-0.042 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
O |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.079 |
-0.361 |
0.000 |
2.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.322 |
-0.106 |
0.000 |
y |
-0.106 |
-14.932 |
0.000 |
z |
0.000 |
0.000 |
-15.177 |
|
Traceless |
| x | y | z |
x |
-0.267 |
-0.106 |
0.000 |
y |
-0.106 |
0.317 |
0.000 |
z |
0.000 |
0.000 |
-0.050 |
|
Polar |
3z2-r2 | -0.100 |
x2-y2 | -0.389 |
xy | -0.106 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.880 |
-0.156 |
0.000 |
y |
-0.156 |
1.114 |
0.000 |
z |
0.000 |
0.000 |
0.452 |
<r2> (average value of r
2) Å
2
<r2> |
37.718 |
(<r2>)1/2 |
6.142 |