Vibrational Frequencies calculated at HF/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1252 |
1140 |
322.24 |
6.00 |
0.42 |
0.59 |
2 |
A1 |
734 |
668 |
13.33 |
9.66 |
0.02 |
0.04 |
3 |
A1 |
497 |
453 |
0.00 |
8.68 |
0.13 |
0.23 |
4 |
A1 |
282 |
257 |
0.04 |
1.41 |
0.53 |
0.69 |
5 |
A2 |
353 |
321 |
0.00 |
0.69 |
0.75 |
0.86 |
6 |
B1 |
1004 |
914 |
423.25 |
5.72 |
0.75 |
0.86 |
7 |
B1 |
475 |
433 |
0.21 |
2.62 |
0.75 |
0.86 |
8 |
B2 |
1336 |
1217 |
216.84 |
1.74 |
0.75 |
0.86 |
9 |
B2 |
472 |
430 |
0.42 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3202.9 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 2915.9 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.955 |
|
|
|
2 |
F |
-0.331 |
|
|
|
3 |
F |
-0.331 |
|
|
|
4 |
Cl |
-0.146 |
|
|
|
5 |
Cl |
-0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.435 |
0.435 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.017 |
0.000 |
0.000 |
y |
0.000 |
-41.636 |
0.000 |
z |
0.000 |
0.000 |
-40.722 |
|
Traceless |
| x | y | z |
x |
2.162 |
0.000 |
0.000 |
y |
0.000 |
-1.766 |
0.000 |
z |
0.000 |
0.000 |
-0.395 |
|
Polar |
3z2-r2 | -0.791 |
x2-y2 | 2.619 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.327 |
0.000 |
0.000 |
y |
0.000 |
5.122 |
0.000 |
z |
0.000 |
0.000 |
5.683 |
<r2> (average value of r
2) Å
2
<r2> |
154.148 |
(<r2>)1/2 |
12.416 |