Vibrational Frequencies calculated at HF/LANL2DZ
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' |
4038 |
3634 |
64.11 |
88.77 |
0.13 |
0.23 |
2 |
A' |
1720 |
1548 |
132.31 |
6.20 |
0.71 |
0.83 |
3 |
A' |
593 |
534 |
468.32 |
3.54 |
0.20 |
0.34 |
4 |
A' |
489 |
440 |
58.59 |
0.07 |
0.36 |
0.53 |
5 |
A" |
4204 |
3783 |
198.37 |
39.79 |
0.75 |
0.86 |
6 |
A" |
736 |
662 |
33.95 |
7.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5889.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 5299.9 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.679 |
|
|
|
2 |
O |
-0.223 |
|
|
|
3 |
H |
0.451 |
|
|
|
4 |
H |
0.451 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.972 |
-3.615 |
0.000 |
4.118 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.432 |
1.974 |
0.000 |
y |
1.974 |
-9.600 |
0.000 |
z |
0.000 |
0.000 |
-9.306 |
|
Traceless |
| x | y | z |
x |
-2.979 |
1.974 |
0.000 |
y |
1.974 |
1.269 |
0.000 |
z |
0.000 |
0.000 |
1.710 |
|
Polar |
3z2-r2 | 3.420 |
x2-y2 | -2.832 |
xy | 1.974 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.477 |
0.191 |
0.000 |
y |
0.191 |
2.148 |
0.000 |
z |
0.000 |
0.000 |
1.024 |
<r2> (average value of r
2) Å
2
<r2> |
22.099 |
(<r2>)1/2 |
4.701 |