Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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' |
3564 |
3524 |
56.21 |
83.34 |
0.06 |
0.12 |
2 |
A' |
1555 |
1537 |
107.77 |
3.59 |
0.75 |
0.86 |
3 |
A' |
902 |
892 |
68.16 |
10.48 |
0.30 |
0.46 |
4 |
A' |
639 |
631 |
90.66 |
1.53 |
0.33 |
0.50 |
5 |
A" |
3681 |
3639 |
176.06 |
27.12 |
0.75 |
0.86 |
6 |
A" |
806 |
797 |
1.15 |
7.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5573.4 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 5509.9 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 PBEPBEultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.365 |
|
|
|
2 |
O |
-0.511 |
|
|
|
3 |
H |
0.438 |
|
|
|
4 |
H |
0.438 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.168 |
-4.678 |
0.000 |
5.155 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.496 |
1.888 |
0.000 |
y |
1.888 |
-12.238 |
0.000 |
z |
0.000 |
0.000 |
-10.202 |
|
Traceless |
| x | y | z |
x |
-1.276 |
1.888 |
0.000 |
y |
1.888 |
-0.889 |
0.000 |
z |
0.000 |
0.000 |
2.165 |
|
Polar |
3z2-r2 | 4.330 |
x2-y2 | -0.258 |
xy | 1.888 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.647 |
0.129 |
0.000 |
y |
0.129 |
2.647 |
0.000 |
z |
0.000 |
0.000 |
1.790 |
<r2> (average value of r
2) Å
2
<r2> |
20.187 |
(<r2>)1/2 |
4.493 |