Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
3244 |
3244 |
1.23 |
|
|
|
2 |
A' |
3239 |
3239 |
13.68 |
|
|
|
3 |
A' |
1697 |
1697 |
26.93 |
|
|
|
4 |
A' |
1333 |
1333 |
0.69 |
|
|
|
5 |
A' |
1250 |
1250 |
2.67 |
|
|
|
6 |
A' |
1144 |
1144 |
190.26 |
|
|
|
7 |
A' |
890 |
890 |
54.45 |
|
|
|
8 |
A' |
454 |
454 |
1.58 |
|
|
|
9 |
A' |
274 |
274 |
5.78 |
|
|
|
10 |
A" |
930 |
930 |
57.16 |
|
|
|
11 |
A" |
827 |
827 |
7.67 |
|
|
|
12 |
A" |
274 |
274 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7778.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7778.2 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.337 |
|
|
|
2 |
C |
0.545 |
|
|
|
3 |
Cl |
-0.169 |
|
|
|
4 |
F |
-0.373 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.024 |
-0.157 |
0.000 |
0.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.468 |
-1.010 |
0.000 |
y |
-1.010 |
-26.650 |
0.000 |
z |
0.000 |
0.000 |
-30.849 |
|
Traceless |
| x | y | z |
x |
-4.719 |
-1.010 |
0.000 |
y |
-1.010 |
5.509 |
0.000 |
z |
0.000 |
0.000 |
-0.790 |
|
Polar |
3z2-r2 | -1.579 |
x2-y2 | -6.818 |
xy | -1.010 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.193 |
-0.344 |
0.000 |
y |
-0.344 |
5.379 |
0.000 |
z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
<r2> |
124.715 |
(<r2>)1/2 |
11.168 |