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 |
A' |
3321 |
3024 |
13.87 |
|
|
|
2 |
A' |
1461 |
1330 |
89.89 |
|
|
|
3 |
A' |
1243 |
1131 |
264.39 |
|
|
|
4 |
A' |
872 |
794 |
168.76 |
|
|
|
5 |
A' |
657 |
598 |
8.60 |
|
|
|
6 |
A' |
449 |
408 |
0.31 |
|
|
|
7 |
A" |
1518 |
1382 |
24.21 |
|
|
|
8 |
A" |
1286 |
1171 |
238.62 |
|
|
|
9 |
A" |
396 |
361 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5600.9 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 5099.1 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 |
0.565 |
|
|
|
2 |
H |
0.343 |
|
|
|
3 |
Cl |
-0.193 |
|
|
|
4 |
F |
-0.358 |
|
|
|
5 |
F |
-0.358 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.241 |
0.979 |
0.000 |
1.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.120 |
-1.146 |
0.000 |
y |
-1.146 |
-29.404 |
0.000 |
z |
0.000 |
0.000 |
-30.369 |
|
Traceless |
| x | y | z |
x |
3.767 |
-1.146 |
0.000 |
y |
-1.146 |
-1.159 |
0.000 |
z |
0.000 |
0.000 |
-2.608 |
|
Polar |
3z2-r2 | -5.215 |
x2-y2 | 3.284 |
xy | -1.146 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.495 |
0.633 |
0.000 |
y |
0.633 |
4.246 |
0.000 |
z |
0.000 |
0.000 |
3.850 |
<r2> (average value of r
2) Å
2
<r2> |
89.240 |
(<r2>)1/2 |
9.447 |