Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3499 |
3360 |
8.06 |
88.47 |
0.21 |
0.34 |
2 |
A1 |
1698 |
1631 |
44.57 |
13.50 |
0.46 |
0.63 |
3 |
B2 |
3644 |
3500 |
0.01 |
41.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4420.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 4245.5 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.671 |
|
|
|
2 |
H |
0.336 |
|
|
|
3 |
H |
0.336 |
|
|
|
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 |
-2.300 |
2.300 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.865 |
0.000 |
0.000 |
y |
0.000 |
-4.165 |
0.000 |
z |
0.000 |
0.000 |
-5.827 |
|
Traceless |
| x | y | z |
x |
-1.869 |
0.000 |
0.000 |
y |
0.000 |
2.181 |
0.000 |
z |
0.000 |
0.000 |
-0.312 |
|
Polar |
3z2-r2 | -0.624 |
x2-y2 | -2.701 |
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 |
0.120 |
0.000 |
0.000 |
y |
0.000 |
1.075 |
0.000 |
z |
0.000 |
0.000 |
0.642 |
<r2> (average value of r
2) Å
2
<r2> |
5.327 |
(<r2>)1/2 |
2.308 |