Vibrational Frequencies calculated at wB97X-D/SDD
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' |
3729 |
3729 |
38.44 |
89.28 |
0.12 |
0.21 |
2 |
A' |
1597 |
1597 |
105.20 |
10.18 |
0.50 |
0.67 |
3 |
A' |
794 |
794 |
157.55 |
4.52 |
0.75 |
0.86 |
4 |
A' |
649 |
649 |
181.99 |
3.86 |
0.12 |
0.21 |
5 |
A" |
3899 |
3899 |
152.28 |
39.00 |
0.75 |
0.86 |
6 |
A" |
854 |
854 |
13.52 |
10.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5761.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5761.4 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.482 |
|
|
|
2 |
O |
-0.398 |
|
|
|
3 |
H |
0.440 |
|
|
|
4 |
H |
0.440 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.295 |
-4.498 |
0.000 |
5.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.108 |
1.995 |
0.000 |
y |
1.995 |
-10.805 |
0.000 |
z |
0.000 |
0.000 |
-9.188 |
|
Traceless |
| x | y | z |
x |
-2.111 |
1.995 |
0.000 |
y |
1.995 |
-0.157 |
0.000 |
z |
0.000 |
0.000 |
2.268 |
|
Polar |
3z2-r2 | 4.537 |
x2-y2 | -1.302 |
xy | 1.995 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.557 |
0.202 |
0.000 |
y |
0.202 |
2.230 |
0.000 |
z |
0.000 |
0.000 |
1.048 |
<r2> (average value of r
2) Å
2
<r2> |
20.528 |
(<r2>)1/2 |
4.531 |