Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
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' |
3291 |
3146 |
1.91 |
|
|
|
2 |
A' |
3139 |
3000 |
4.36 |
|
|
|
3 |
A' |
1631 |
1558 |
28.53 |
|
|
|
4 |
A' |
1433 |
1370 |
8.02 |
|
|
|
5 |
A' |
1263 |
1207 |
21.22 |
|
|
|
6 |
A' |
930 |
888 |
131.14 |
|
|
|
7 |
A' |
545 |
520 |
0.03 |
|
|
|
8 |
A" |
1026 |
980 |
27.13 |
|
|
|
9 |
A" |
709 |
677 |
2.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6982.9 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 6673.6 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.007 |
|
|
|
2 |
C |
-0.452 |
|
|
|
3 |
H |
0.484 |
|
|
|
4 |
H |
0.444 |
|
|
|
5 |
O |
-0.469 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.658 |
-0.308 |
0.000 |
4.668 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.672 |
-0.699 |
0.000 |
y |
-0.699 |
-16.612 |
0.000 |
z |
0.000 |
0.000 |
-17.528 |
|
Traceless |
| x | y | z |
x |
0.399 |
-0.699 |
0.000 |
y |
-0.699 |
0.488 |
0.000 |
z |
0.000 |
0.000 |
-0.886 |
|
Polar |
3z2-r2 | -1.773 |
x2-y2 | -0.059 |
xy | -0.699 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.458 |
0.016 |
0.000 |
y |
0.016 |
3.089 |
0.000 |
z |
0.000 |
0.000 |
2.483 |
<r2> (average value of r
2) Å
2
<r2> |
37.015 |
(<r2>)1/2 |
6.084 |