Vibrational Frequencies calculated at PBEPBEultrafine/daug-cc-pVDZ
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 |
3628 |
3628 |
8.54 |
122.74 |
0.09 |
0.17 |
2 |
A |
1383 |
1383 |
0.60 |
8.96 |
0.23 |
0.38 |
3 |
A |
899 |
899 |
0.57 |
10.02 |
0.19 |
0.32 |
4 |
A |
392 |
392 |
145.05 |
0.77 |
0.75 |
0.86 |
5 |
B |
3627 |
3627 |
36.04 |
31.41 |
0.75 |
0.86 |
6 |
B |
1285 |
1285 |
90.62 |
1.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5606.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5606.7 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.306 |
|
|
|
2 |
O |
-0.306 |
|
|
|
3 |
H |
0.306 |
|
|
|
4 |
H |
0.306 |
|
|
|
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 |
1.735 |
1.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.157 |
2.800 |
0.000 |
y |
2.800 |
-11.664 |
0.000 |
z |
0.000 |
0.000 |
-12.112 |
|
Traceless |
| x | y | z |
x |
1.731 |
2.800 |
0.000 |
y |
2.800 |
-0.529 |
0.000 |
z |
0.000 |
0.000 |
-1.202 |
|
Polar |
3z2-r2 | -2.403 |
x2-y2 | 1.507 |
xy | 2.800 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.249 |
0.244 |
0.000 |
y |
0.244 |
2.966 |
0.000 |
z |
0.000 |
0.000 |
2.130 |
<r2> (average value of r
2) Å
2
<r2> |
19.071 |
(<r2>)1/2 |
4.367 |