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' |
3456 |
3122 |
0.86 |
|
|
|
2 |
A' |
3346 |
3023 |
1.64 |
|
|
|
3 |
A' |
1852 |
1673 |
199.42 |
|
|
|
4 |
A' |
1526 |
1378 |
9.24 |
|
|
|
5 |
A' |
1322 |
1194 |
236.84 |
|
|
|
6 |
A' |
1047 |
946 |
46.39 |
|
|
|
7 |
A' |
758 |
685 |
51.52 |
|
|
|
8 |
A' |
461 |
417 |
2.25 |
|
|
|
9 |
A' |
394 |
356 |
0.17 |
|
|
|
10 |
A" |
994 |
898 |
80.98 |
|
|
|
11 |
A" |
793 |
717 |
0.55 |
|
|
|
12 |
A" |
572 |
517 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8260.2 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 7462.3 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 |
0.477 |
|
|
|
2 |
C |
-0.536 |
|
|
|
3 |
F |
-0.263 |
|
|
|
4 |
Cl |
-0.121 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.385 |
0.856 |
0.000 |
1.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.551 |
-1.643 |
0.000 |
y |
-1.643 |
-26.610 |
0.000 |
z |
0.000 |
0.000 |
-30.125 |
|
Traceless |
| x | y | z |
x |
-0.183 |
-1.643 |
0.000 |
y |
-1.643 |
2.728 |
0.000 |
z |
0.000 |
0.000 |
-2.544 |
|
Polar |
3z2-r2 | -5.089 |
x2-y2 | -1.941 |
xy | -1.643 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.810 |
-1.043 |
0.000 |
y |
-1.043 |
6.580 |
0.000 |
z |
0.000 |
0.000 |
2.839 |
<r2> (average value of r
2) Å
2
<r2> |
68.168 |
(<r2>)1/2 |
8.256 |