Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3239 |
3206 |
0.34 |
|
|
|
2 |
A' |
3131 |
3099 |
4.38 |
|
|
|
3 |
A' |
1678 |
1661 |
142.76 |
|
|
|
4 |
A' |
1358 |
1344 |
4.40 |
|
|
|
5 |
A' |
1170 |
1158 |
180.51 |
|
|
|
6 |
A' |
937 |
927 |
24.72 |
|
|
|
7 |
A' |
672 |
665 |
47.93 |
|
|
|
8 |
A' |
421 |
416 |
0.70 |
|
|
|
9 |
A' |
359 |
356 |
0.14 |
|
|
|
10 |
A" |
794 |
785 |
54.06 |
|
|
|
11 |
A" |
697 |
690 |
0.14 |
|
|
|
12 |
A" |
527 |
522 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7491.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7414.1 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.265 |
|
|
|
2 |
C |
-0.422 |
|
|
|
3 |
F |
-0.035 |
|
|
|
4 |
Cl |
-0.114 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.788 |
0.784 |
0.000 |
1.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.236 |
-0.917 |
0.000 |
y |
-0.917 |
-26.977 |
0.000 |
z |
0.000 |
0.000 |
-29.901 |
|
Traceless |
| x | y | z |
x |
0.203 |
-0.917 |
0.000 |
y |
-0.917 |
2.092 |
0.000 |
z |
0.000 |
0.000 |
-2.295 |
|
Polar |
3z2-r2 | -4.589 |
x2-y2 | -1.259 |
xy | -0.917 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.259 |
-0.839 |
0.000 |
y |
-0.839 |
7.091 |
0.000 |
z |
0.000 |
0.000 |
2.985 |
<r2> (average value of r
2) Å
2
<r2> |
95.742 |
(<r2>)1/2 |
9.785 |