Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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 |
1789 |
1740 |
159.10 |
|
|
|
2 |
A1 |
1035 |
1006 |
191.62 |
|
|
|
3 |
A1 |
622 |
605 |
3.84 |
|
|
|
4 |
A1 |
430 |
418 |
0.30 |
|
|
|
5 |
A1 |
253 |
246 |
0.09 |
|
|
|
6 |
A2 |
153 |
149 |
0.00 |
|
|
|
7 |
B1 |
581 |
565 |
7.62 |
|
|
|
8 |
B1 |
319 |
310 |
0.23 |
|
|
|
9 |
B2 |
1339 |
1302 |
147.73 |
|
|
|
10 |
B2 |
964 |
938 |
150.01 |
|
|
|
11 |
B2 |
452 |
440 |
1.09 |
|
|
|
12 |
B2 |
176 |
171 |
2.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4056.6 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 3944.6 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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.479 |
|
|
|
2 |
C |
-0.274 |
|
|
|
3 |
F |
-0.115 |
|
|
|
4 |
F |
-0.115 |
|
|
|
5 |
Cl |
0.012 |
|
|
|
6 |
Cl |
0.012 |
|
|
|
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 |
0.232 |
0.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.890 |
0.000 |
0.000 |
y |
0.000 |
7.624 |
0.000 |
z |
0.000 |
0.000 |
7.445 |
<r2> (average value of r
2) Å
2
<r2> |
236.083 |
(<r2>)1/2 |
15.365 |