Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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' |
3310 |
3014 |
22.74 |
|
|
|
2 |
A' |
2050 |
1867 |
387.19 |
|
|
|
3 |
A' |
1483 |
1350 |
2.76 |
|
|
|
4 |
A' |
1190 |
1084 |
296.46 |
|
|
|
5 |
A' |
728 |
663 |
26.37 |
|
|
|
6 |
A" |
1162 |
1058 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4961.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4518.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.084 |
|
|
|
2 |
O |
-0.479 |
|
|
|
3 |
F |
-0.493 |
|
|
|
4 |
H |
-0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.542 |
1.870 |
0.000 |
2.424 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.496 |
-1.332 |
0.000 |
y |
-1.332 |
-14.706 |
0.000 |
z |
0.000 |
0.000 |
-15.195 |
|
Traceless |
| x | y | z |
x |
-4.545 |
-1.332 |
0.000 |
y |
-1.332 |
2.639 |
0.000 |
z |
0.000 |
0.000 |
1.906 |
|
Polar |
3z2-r2 | 3.813 |
x2-y2 | -4.790 |
xy | -1.332 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.976 |
-0.065 |
0.000 |
y |
-0.065 |
2.299 |
0.000 |
z |
0.000 |
0.000 |
1.751 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |