Vibrational Frequencies calculated at M06-2X/aug-cc-pVDZ
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' |
3741 |
3741 |
64.76 |
82.34 |
0.06 |
0.11 |
2 |
A' |
1585 |
1585 |
89.73 |
3.02 |
0.67 |
0.80 |
3 |
A' |
954 |
954 |
106.71 |
3.76 |
0.29 |
0.45 |
4 |
A' |
759 |
759 |
103.06 |
3.26 |
0.17 |
0.28 |
5 |
A" |
3840 |
3840 |
198.90 |
25.38 |
0.75 |
0.86 |
6 |
A" |
954 |
954 |
0.23 |
2.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5916.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5916.5 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.021 |
|
|
|
2 |
O |
-0.474 |
|
|
|
3 |
H |
0.247 |
|
|
|
4 |
H |
0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.992 |
-4.296 |
0.000 |
4.736 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.192 |
1.787 |
0.000 |
y |
1.787 |
-11.861 |
0.000 |
z |
0.000 |
0.000 |
-9.986 |
|
Traceless |
| x | y | z |
x |
-1.268 |
1.787 |
0.000 |
y |
1.787 |
-0.772 |
0.000 |
z |
0.000 |
0.000 |
2.040 |
|
Polar |
3z2-r2 | 4.081 |
x2-y2 | -0.331 |
xy | 1.787 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.811 |
0.153 |
0.000 |
y |
0.153 |
2.829 |
0.000 |
z |
0.000 |
0.000 |
1.955 |
<r2> (average value of r
2) Å
2
<r2> |
19.433 |
(<r2>)1/2 |
4.408 |