Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ
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' |
3597 |
3597 |
39.37 |
122.45 |
0.08 |
0.14 |
2 |
A' |
1575 |
1575 |
80.71 |
5.10 |
0.67 |
0.80 |
3 |
A' |
902 |
902 |
79.28 |
9.06 |
0.30 |
0.47 |
4 |
A' |
630 |
630 |
71.55 |
1.37 |
0.52 |
0.69 |
5 |
A" |
3697 |
3697 |
157.00 |
29.74 |
0.75 |
0.86 |
6 |
A" |
835 |
835 |
0.15 |
3.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5618.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5618.1 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 B97D3/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.177 |
|
|
|
2 |
O |
-0.558 |
|
|
|
3 |
H |
0.368 |
|
|
|
4 |
H |
0.368 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.947 |
-4.296 |
0.000 |
4.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.233 |
1.760 |
0.000 |
y |
1.760 |
-12.026 |
0.000 |
z |
0.000 |
0.000 |
-10.148 |
|
Traceless |
| x | y | z |
x |
-1.147 |
1.760 |
0.000 |
y |
1.760 |
-0.835 |
0.000 |
z |
0.000 |
0.000 |
1.982 |
|
Polar |
3z2-r2 | 3.964 |
x2-y2 | -0.208 |
xy | 1.760 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.336 |
0.158 |
0.000 |
y |
0.158 |
3.193 |
0.000 |
z |
0.000 |
0.000 |
2.464 |
<r2> (average value of r
2) Å
2
<r2> |
19.973 |
(<r2>)1/2 |
4.469 |