Vibrational Frequencies calculated at B3LYPultrafine/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3791 |
3652 |
5.31 |
80.59 |
0.16 |
0.27 |
2 |
A1 |
1604 |
1546 |
68.40 |
7.31 |
0.52 |
0.69 |
3 |
B2 |
3901 |
3758 |
41.96 |
37.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4648.0 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4477.9 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.534 |
|
|
|
2 |
H |
0.267 |
|
|
|
3 |
H |
0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.146 |
2.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.566 |
0.000 |
0.000 |
y |
0.000 |
-4.357 |
0.000 |
z |
0.000 |
0.000 |
-6.367 |
|
Traceless |
| x | y | z |
x |
-2.204 |
0.000 |
0.000 |
y |
0.000 |
2.610 |
0.000 |
z |
0.000 |
0.000 |
-0.406 |
|
Polar |
3z2-r2 | -0.812 |
x2-y2 | -3.209 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.731 |
0.000 |
0.000 |
y |
0.000 |
1.184 |
0.000 |
z |
0.000 |
0.000 |
0.950 |
<r2> (average value of r
2) Å
2
<r2> |
5.524 |
(<r2>)1/2 |
2.350 |