Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
3659 |
3514 |
63.63 |
62.57 |
0.10 |
0.19 |
2 |
A' |
1654 |
1588 |
101.51 |
6.16 |
0.58 |
0.73 |
3 |
A' |
883 |
848 |
86.33 |
5.83 |
0.50 |
0.67 |
4 |
A' |
627 |
602 |
127.59 |
2.80 |
0.24 |
0.39 |
5 |
A" |
3775 |
3625 |
151.61 |
30.00 |
0.75 |
0.86 |
6 |
A" |
816 |
783 |
0.39 |
7.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5706.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 5480.3 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.464 |
|
|
|
2 |
O |
-0.460 |
|
|
|
3 |
H |
0.462 |
|
|
|
4 |
H |
0.462 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.223 |
-4.055 |
0.000 |
4.625 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
19.713 |
(<r2>)1/2 |
4.440 |