Vibrational Frequencies calculated at TPSSh/6-31G**
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' |
3261 |
3127 |
9.11 |
|
|
|
2 |
A' |
3224 |
3090 |
3.60 |
|
|
|
3 |
A' |
1728 |
1657 |
58.64 |
|
|
|
4 |
A' |
1371 |
1315 |
25.42 |
|
|
|
5 |
A' |
1270 |
1218 |
33.05 |
|
|
|
6 |
A' |
1092 |
1047 |
82.65 |
|
|
|
7 |
A' |
813 |
779 |
19.45 |
|
|
|
8 |
A' |
658 |
631 |
23.81 |
|
|
|
9 |
A' |
193 |
185 |
1.14 |
|
|
|
10 |
A" |
877 |
840 |
0.00 |
|
|
|
11 |
A" |
759 |
728 |
42.60 |
|
|
|
12 |
A" |
453 |
435 |
7.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7849.5 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 7525.3 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 TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.312 |
|
|
|
2 |
C |
0.228 |
|
|
|
3 |
Cl |
0.009 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.122 |
1.919 |
0.000 |
2.222 |
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 |
6.894 |
0.394 |
0.000 |
y |
0.394 |
4.384 |
0.000 |
z |
0.000 |
0.000 |
2.224 |
<r2> (average value of r
2) Å
2
<r2> |
104.004 |
(<r2>)1/2 |
10.198 |