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 |
A' |
3473 |
3473 |
33.24 |
345.62 |
0.33 |
0.49 |
2 |
A' |
1443 |
1443 |
83.86 |
6.65 |
0.65 |
0.79 |
3 |
A' |
1144 |
1144 |
95.88 |
24.64 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 3030.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3030.2 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 |
C |
-0.064 |
|
|
|
2 |
O |
-0.218 |
|
|
|
3 |
H |
0.282 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.707 |
-2.155 |
0.000 |
2.749 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.988 |
1.634 |
0.000 |
y |
1.634 |
-13.241 |
0.000 |
z |
0.000 |
0.000 |
-11.176 |
|
Traceless |
| x | y | z |
x |
1.220 |
1.634 |
0.000 |
y |
1.634 |
-2.159 |
0.000 |
z |
0.000 |
0.000 |
0.939 |
|
Polar |
3z2-r2 | 1.878 |
x2-y2 | 2.253 |
xy | 1.634 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.895 |
0.383 |
0.000 |
y |
0.383 |
2.608 |
0.000 |
z |
0.000 |
0.000 |
1.481 |
<r2> (average value of r
2) Å
2
<r2> |
14.465 |
(<r2>)1/2 |
3.803 |