Vibrational Frequencies calculated at wB97X-D/3-21G
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' |
3585 |
3585 |
41.41 |
74.93 |
0.14 |
0.24 |
2 |
A' |
1637 |
1637 |
101.43 |
10.77 |
0.51 |
0.68 |
3 |
A' |
838 |
838 |
41.65 |
4.54 |
0.56 |
0.71 |
4 |
A' |
637 |
637 |
259.78 |
3.20 |
0.33 |
0.50 |
5 |
A" |
3720 |
3720 |
125.67 |
36.21 |
0.75 |
0.86 |
6 |
A" |
753 |
753 |
2.29 |
10.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5585.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5585.0 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 wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.466 |
|
|
|
2 |
O |
-0.393 |
|
|
|
3 |
H |
0.429 |
|
|
|
4 |
H |
0.429 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.467 |
-3.942 |
0.000 |
4.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.937 |
1.983 |
0.000 |
y |
1.983 |
-10.616 |
0.000 |
z |
0.000 |
0.000 |
-8.741 |
|
Traceless |
| x | y | z |
x |
-1.258 |
1.983 |
0.000 |
y |
1.983 |
-0.778 |
0.000 |
z |
0.000 |
0.000 |
2.036 |
|
Polar |
3z2-r2 | 4.072 |
x2-y2 | -0.320 |
xy | 1.983 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.486 |
0.234 |
0.000 |
y |
0.234 |
1.755 |
0.000 |
z |
0.000 |
0.000 |
0.928 |
<r2> (average value of r
2) Å
2
<r2> |
20.129 |
(<r2>)1/2 |
4.487 |