Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
4096 |
3705 |
78.02 |
47.13 |
0.19 |
0.32 |
2 |
A' |
1593 |
1441 |
54.84 |
2.16 |
0.43 |
0.60 |
3 |
A' |
1183 |
1070 |
20.98 |
21.99 |
0.28 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 3435.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3107.7 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.125 |
|
|
|
2 |
H |
0.447 |
|
|
|
3 |
F |
-0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.769 |
0.995 |
0.000 |
2.029 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.854 |
-1.722 |
0.000 |
y |
-1.722 |
-10.173 |
0.000 |
z |
0.000 |
0.000 |
-11.028 |
|
Traceless |
| x | y | z |
x |
1.746 |
-1.722 |
0.000 |
y |
-1.722 |
-0.232 |
0.000 |
z |
0.000 |
0.000 |
-1.514 |
|
Polar |
3z2-r2 | -3.029 |
x2-y2 | 1.319 |
xy | -1.722 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.326 |
-0.131 |
0.000 |
y |
-0.131 |
2.143 |
0.000 |
z |
0.000 |
0.000 |
1.144 |
<r2> (average value of r
2) Å
2
<r2> |
15.714 |
(<r2>)1/2 |
3.964 |