Vibrational Frequencies calculated at BLYP/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 |
A' |
3153 |
3158 |
8.24 |
|
|
|
2 |
A' |
3111 |
3116 |
3.67 |
|
|
|
3 |
A' |
1654 |
1656 |
56.88 |
|
|
|
4 |
A' |
1298 |
1300 |
22.22 |
|
|
|
5 |
A' |
1205 |
1207 |
31.49 |
|
|
|
6 |
A' |
1031 |
1033 |
83.51 |
|
|
|
7 |
A' |
768 |
769 |
16.54 |
|
|
|
8 |
A' |
626 |
627 |
25.83 |
|
|
|
9 |
A' |
186 |
186 |
1.02 |
|
|
|
10 |
A" |
830 |
831 |
0.37 |
|
|
|
11 |
A" |
716 |
717 |
35.25 |
|
|
|
12 |
A" |
436 |
437 |
6.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7506.3 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7518.3 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.104 |
|
|
|
2 |
C |
0.230 |
|
|
|
3 |
Cl |
-0.047 |
|
|
|
4 |
F |
-0.126 |
|
|
|
5 |
H |
0.039 |
|
|
|
6 |
H |
0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.880 |
1.723 |
0.000 |
1.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.005 |
2.091 |
0.000 |
y |
2.091 |
-27.049 |
0.000 |
z |
0.000 |
0.000 |
-30.156 |
|
Traceless |
| x | y | z |
x |
0.598 |
2.091 |
0.000 |
y |
2.091 |
2.031 |
0.000 |
z |
0.000 |
0.000 |
-2.629 |
|
Polar |
3z2-r2 | -5.259 |
x2-y2 | -0.956 |
xy | 2.091 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.161 |
0.502 |
0.000 |
y |
0.502 |
4.597 |
0.000 |
z |
0.000 |
0.000 |
2.285 |
<r2> (average value of r
2) Å
2
<r2> |
106.557 |
(<r2>)1/2 |
10.323 |