Vibrational Frequencies calculated at HF/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 |
A' |
3762 |
3395 |
40.22 |
68.35 |
0.35 |
0.52 |
2 |
A' |
1490 |
1345 |
54.97 |
6.44 |
0.74 |
0.85 |
3 |
A' |
1202 |
1084 |
6.96 |
17.90 |
0.31 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 3226.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2912.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.271 |
|
|
|
2 |
H |
0.432 |
|
|
|
3 |
F |
-0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.169 |
1.081 |
0.000 |
2.423 |
CHELPG |
-2.184 |
1.073 |
0.000 |
2.433 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.426 |
-1.904 |
0.000 |
y |
-1.904 |
-9.792 |
0.000 |
z |
0.000 |
0.000 |
-10.524 |
|
Traceless |
| x | y | z |
x |
1.732 |
-1.904 |
0.000 |
y |
-1.904 |
-0.316 |
0.000 |
z |
0.000 |
0.000 |
-1.415 |
|
Polar |
3z2-r2 | -2.830 |
x2-y2 | 1.365 |
xy | -1.904 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.716 |
-0.238 |
0.000 |
y |
-0.238 |
1.754 |
0.000 |
z |
0.000 |
0.000 |
0.131 |
<r2> (average value of r
2) Å
2
<r2> |
16.417 |
(<r2>)1/2 |
4.052 |