Vibrational Frequencies calculated at BLYP/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' |
3174 |
3148 |
9.78 |
|
|
|
2 |
A' |
3128 |
3102 |
4.61 |
|
|
|
3 |
A' |
1665 |
1652 |
54.15 |
|
|
|
4 |
A' |
1333 |
1323 |
24.76 |
|
|
|
5 |
A' |
1235 |
1225 |
25.39 |
|
|
|
6 |
A' |
1052 |
1044 |
81.03 |
|
|
|
7 |
A' |
775 |
769 |
16.37 |
|
|
|
8 |
A' |
628 |
623 |
25.37 |
|
|
|
9 |
A' |
190 |
188 |
1.02 |
|
|
|
10 |
A" |
826 |
819 |
0.06 |
|
|
|
11 |
A" |
722 |
716 |
37.96 |
|
|
|
12 |
A" |
435 |
431 |
6.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7581.6 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7520.2 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
C |
0.188 |
|
|
|
3 |
Cl |
-0.004 |
|
|
|
4 |
F |
-0.218 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.058 |
1.818 |
0.000 |
2.103 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.938 |
2.033 |
0.000 |
y |
2.033 |
-26.824 |
0.000 |
z |
0.000 |
0.000 |
-30.054 |
|
Traceless |
| x | y | z |
x |
0.501 |
2.033 |
0.000 |
y |
2.033 |
2.173 |
0.000 |
z |
0.000 |
0.000 |
-2.673 |
|
Polar |
3z2-r2 | -5.346 |
x2-y2 | -1.115 |
xy | 2.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.049 |
0.445 |
0.000 |
y |
0.445 |
4.494 |
0.000 |
z |
0.000 |
0.000 |
2.214 |
<r2> (average value of r
2) Å
2
<r2> |
106.083 |
(<r2>)1/2 |
10.300 |