Vibrational Frequencies calculated at HF/CEP-121G
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' |
3448 |
3146 |
0.40 |
|
|
|
2 |
A' |
3327 |
3036 |
4.40 |
|
|
|
3 |
A' |
1835 |
1675 |
153.74 |
|
|
|
4 |
A' |
1531 |
1397 |
0.74 |
|
|
|
5 |
A' |
1277 |
1166 |
203.49 |
|
|
|
6 |
A' |
1010 |
922 |
63.68 |
|
|
|
7 |
A' |
710 |
648 |
47.91 |
|
|
|
8 |
A' |
435 |
397 |
3.57 |
|
|
|
9 |
A' |
375 |
342 |
1.21 |
|
|
|
10 |
A" |
1076 |
982 |
90.11 |
|
|
|
11 |
A" |
792 |
723 |
0.98 |
|
|
|
12 |
A" |
535 |
488 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8176.0 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 7460.6 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
C |
-0.349 |
|
|
|
3 |
F |
-0.263 |
|
|
|
4 |
Cl |
0.039 |
|
|
|
5 |
H |
0.198 |
|
|
|
6 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.107 |
1.341 |
0.000 |
2.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.694 |
-2.583 |
0.000 |
y |
-2.583 |
-27.297 |
0.000 |
z |
0.000 |
0.000 |
-30.366 |
|
Traceless |
| x | y | z |
x |
-0.863 |
-2.583 |
0.000 |
y |
-2.583 |
2.733 |
0.000 |
z |
0.000 |
0.000 |
-1.870 |
|
Polar |
3z2-r2 | -3.740 |
x2-y2 | -2.398 |
xy | -2.583 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.458 |
-0.939 |
0.000 |
y |
-0.939 |
6.670 |
0.000 |
z |
0.000 |
0.000 |
2.199 |
<r2> (average value of r
2) Å
2
<r2> |
70.755 |
(<r2>)1/2 |
8.412 |