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' |
1802 |
1745 |
159.40 |
|
|
|
2 |
A' |
1330 |
1288 |
174.63 |
|
|
|
3 |
A' |
1244 |
1204 |
171.25 |
|
|
|
4 |
A' |
1135 |
1099 |
79.78 |
|
|
|
5 |
A' |
1107 |
1072 |
179.76 |
|
|
|
6 |
A' |
955 |
925 |
254.73 |
|
|
|
7 |
A' |
694 |
672 |
9.33 |
|
|
|
8 |
A' |
595 |
576 |
19.88 |
|
|
|
9 |
A' |
547 |
530 |
0.78 |
|
|
|
10 |
A' |
457 |
443 |
6.79 |
|
|
|
11 |
A' |
343 |
332 |
2.64 |
|
|
|
12 |
A' |
332 |
322 |
0.65 |
|
|
|
13 |
A' |
241 |
234 |
1.19 |
|
|
|
14 |
A' |
163 |
158 |
2.92 |
|
|
|
15 |
A" |
1070 |
1037 |
274.40 |
|
|
|
16 |
A" |
608 |
588 |
2.65 |
|
|
|
17 |
A" |
501 |
485 |
0.81 |
|
|
|
18 |
A" |
412 |
399 |
5.85 |
|
|
|
19 |
A" |
226 |
219 |
2.19 |
|
|
|
20 |
A" |
120 |
116 |
0.74 |
|
|
|
21 |
A" |
21 |
20 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6950.9 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 6731.2 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.114 |
|
|
|
2 |
C |
0.395 |
|
|
|
3 |
C |
0.039 |
|
|
|
4 |
F |
-0.090 |
|
|
|
5 |
F |
-0.076 |
|
|
|
6 |
F |
-0.111 |
|
|
|
7 |
F |
-0.086 |
|
|
|
8 |
F |
-0.093 |
|
|
|
9 |
F |
-0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.141 |
1.208 |
0.000 |
1.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.246 |
0.142 |
0.000 |
y |
0.142 |
-51.857 |
0.000 |
z |
0.000 |
0.000 |
-47.236 |
|
Traceless |
| x | y | z |
x |
-2.699 |
0.142 |
0.000 |
y |
0.142 |
-2.116 |
0.000 |
z |
0.000 |
0.000 |
4.815 |
|
Polar |
3z2-r2 | 9.630 |
x2-y2 | -0.389 |
xy | 0.142 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.302 |
0.582 |
0.000 |
y |
0.582 |
6.979 |
0.000 |
z |
0.000 |
0.000 |
3.416 |
<r2> (average value of r
2) Å
2
<r2> |
249.515 |
(<r2>)1/2 |
15.796 |