Vibrational Frequencies calculated at B3LYP/CEP-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' |
1801 |
1745 |
165.23 |
|
|
|
2 |
A' |
1235 |
1196 |
84.90 |
|
|
|
3 |
A' |
1134 |
1098 |
245.82 |
|
|
|
4 |
A' |
1009 |
977 |
244.92 |
|
|
|
5 |
A' |
731 |
708 |
5.75 |
|
|
|
6 |
A' |
615 |
596 |
49.80 |
|
|
|
7 |
A' |
533 |
516 |
2.83 |
|
|
|
8 |
A' |
385 |
373 |
4.02 |
|
|
|
9 |
A' |
354 |
343 |
0.01 |
|
|
|
10 |
A' |
211 |
204 |
5.48 |
|
|
|
11 |
A" |
1094 |
1059 |
249.20 |
|
|
|
12 |
A" |
693 |
671 |
13.57 |
|
|
|
13 |
A" |
455 |
441 |
11.59 |
|
|
|
14 |
A" |
224 |
217 |
7.74 |
|
|
|
15 |
A" |
40 |
39 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5256.8 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 5090.7 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.181 |
|
|
|
2 |
C |
0.146 |
|
|
|
3 |
O |
0.044 |
|
|
|
4 |
F |
-0.075 |
|
|
|
5 |
F |
-0.088 |
|
|
|
6 |
F |
-0.088 |
|
|
|
7 |
F |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.161 |
0.128 |
0.000 |
0.206 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.422 |
-0.704 |
0.000 |
y |
-0.704 |
-40.628 |
0.000 |
z |
0.000 |
0.000 |
-36.576 |
|
Traceless |
| x | y | z |
x |
-2.820 |
-0.704 |
0.000 |
y |
-0.704 |
-1.629 |
0.000 |
z |
0.000 |
0.000 |
4.449 |
|
Polar |
3z2-r2 | 8.897 |
x2-y2 | -0.794 |
xy | -0.704 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.614 |
0.169 |
0.000 |
y |
0.169 |
3.629 |
0.000 |
z |
0.000 |
0.000 |
2.957 |
<r2> (average value of r
2) Å
2
<r2> |
139.879 |
(<r2>)1/2 |
11.827 |