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' |
3460 |
3128 |
0.06 |
|
|
|
| 2 |
A' |
3356 |
3034 |
3.74 |
|
|
|
| 3 |
A' |
1881 |
1701 |
194.54 |
|
|
|
| 4 |
A' |
1534 |
1387 |
5.71 |
|
|
|
| 5 |
A' |
1324 |
1197 |
223.72 |
|
|
|
| 6 |
A' |
1051 |
950 |
50.40 |
|
|
|
| 7 |
A' |
762 |
689 |
51.45 |
|
|
|
| 8 |
A' |
467 |
423 |
2.19 |
|
|
|
| 9 |
A' |
403 |
364 |
0.11 |
|
|
|
| 10 |
A" |
1025 |
926 |
79.49 |
|
|
|
| 11 |
A" |
797 |
720 |
0.31 |
|
|
|
| 12 |
A" |
585 |
529 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8321.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 7523.9 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.233 |
|
|
|
| 2 |
C |
-0.366 |
|
|
|
| 3 |
F |
-0.319 |
|
|
|
| 4 |
Cl |
0.096 |
|
|
|
| 5 |
H |
0.179 |
|
|
|
| 6 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.428 |
0.826 |
0.000 |
1.650 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.586 |
-1.706 |
0.000 |
| y |
-1.706 |
-27.478 |
0.000 |
| z |
0.000 |
0.000 |
-30.949 |
|
| Traceless |
| | x | y | z |
| x |
-0.372 |
-1.706 |
0.000 |
| y |
-1.706 |
2.790 |
0.000 |
| z |
0.000 |
0.000 |
-2.418 |
|
| Polar |
| 3z2-r2 | -4.836 |
| x2-y2 | -2.108 |
| xy | -1.706 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.989 |
-1.071 |
0.000 |
| y |
-1.071 |
6.677 |
0.000 |
| z |
0.000 |
0.000 |
3.340 |
<r2> (average value of r
2) Å
2
| <r2> |
94.618 |
| (<r2>)1/2 |
9.727 |