Vibrational Frequencies calculated at HF/6-31+G**
| 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' |
3334 |
3014 |
25.49 |
|
|
|
| 2 |
A' |
2078 |
1879 |
411.09 |
|
|
|
| 3 |
A' |
1512 |
1367 |
4.42 |
|
|
|
| 4 |
A' |
1220 |
1103 |
312.90 |
|
|
|
| 5 |
A' |
732 |
662 |
29.09 |
|
|
|
| 6 |
A" |
1167 |
1055 |
2.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5021.5 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 4540.5 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 HF/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.631 |
|
|
|
| 2 |
O |
-0.450 |
|
|
|
| 3 |
F |
-0.329 |
|
|
|
| 4 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.587 |
1.969 |
0.000 |
2.529 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.684 |
-1.333 |
0.000 |
| y |
-1.333 |
-14.711 |
0.000 |
| z |
0.000 |
0.000 |
-15.177 |
|
| Traceless |
| | x | y | z |
| x |
-4.740 |
-1.333 |
0.000 |
| y |
-1.333 |
2.720 |
0.000 |
| z |
0.000 |
0.000 |
2.020 |
|
| Polar |
| 3z2-r2 | 4.040 |
| x2-y2 | -4.974 |
| xy | -1.333 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.863 |
-0.109 |
0.000 |
| y |
-0.109 |
2.023 |
0.000 |
| z |
0.000 |
0.000 |
1.418 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |