Vibrational Frequencies calculated at B97D3/6-311+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' |
1833 |
1809 |
272.65 |
|
|
|
2 |
A' |
1197 |
1181 |
104.42 |
|
|
|
3 |
A' |
1156 |
1141 |
228.01 |
|
|
|
4 |
A' |
876 |
865 |
253.58 |
|
|
|
5 |
A' |
717 |
708 |
67.76 |
|
|
|
6 |
A' |
561 |
554 |
5.80 |
|
|
|
7 |
A' |
484 |
478 |
17.06 |
|
|
|
8 |
A' |
380 |
375 |
0.53 |
|
|
|
9 |
A' |
324 |
320 |
4.09 |
|
|
|
10 |
A' |
193 |
190 |
1.10 |
|
|
|
11 |
A" |
1116 |
1102 |
269.07 |
|
|
|
12 |
A" |
685 |
676 |
5.40 |
|
|
|
13 |
A" |
494 |
488 |
3.49 |
|
|
|
14 |
A" |
227 |
224 |
2.67 |
|
|
|
15 |
A" |
36 |
35 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5139.3 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 5072.5 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.644 |
|
|
|
2 |
C |
0.199 |
|
|
|
3 |
O |
-0.540 |
|
|
|
4 |
F |
-0.452 |
|
|
|
5 |
F |
-0.395 |
|
|
|
6 |
F |
-0.395 |
|
|
|
7 |
Cl |
-0.061 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.685 |
-0.382 |
0.000 |
0.784 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.082 |
-1.508 |
0.000 |
y |
-1.508 |
-46.637 |
0.000 |
z |
0.000 |
0.000 |
-43.136 |
|
Traceless |
| x | y | z |
x |
0.804 |
-1.508 |
0.000 |
y |
-1.508 |
-3.027 |
0.000 |
z |
0.000 |
0.000 |
2.223 |
|
Polar |
3z2-r2 | 4.446 |
x2-y2 | 2.555 |
xy | -1.508 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.691 |
-0.169 |
0.000 |
y |
-0.169 |
6.868 |
0.000 |
z |
0.000 |
0.000 |
5.434 |
<r2> (average value of r
2) Å
2
<r2> |
218.973 |
(<r2>)1/2 |
14.798 |