Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3537 |
3413 |
40.35 |
|
|
|
2 |
A' |
1460 |
1409 |
172.93 |
|
|
|
3 |
A' |
1274 |
1230 |
398.16 |
|
|
|
4 |
A' |
1114 |
1075 |
254.92 |
|
|
|
5 |
A' |
864 |
833 |
0.90 |
|
|
|
6 |
A' |
598 |
577 |
6.60 |
|
|
|
7 |
A' |
567 |
547 |
25.52 |
|
|
|
8 |
A' |
417 |
402 |
4.35 |
|
|
|
9 |
A" |
1250 |
1206 |
367.78 |
|
|
|
10 |
A" |
594 |
573 |
17.11 |
|
|
|
11 |
A" |
428 |
413 |
23.69 |
|
|
|
12 |
A" |
168 |
162 |
138.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6134.5 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 5919.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.037 |
|
|
|
2 |
O |
-0.578 |
|
|
|
3 |
F |
-0.274 |
|
|
|
4 |
F |
-0.285 |
|
|
|
5 |
F |
-0.285 |
|
|
|
6 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.205 |
-0.526 |
0.000 |
2.267 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.633 |
0.369 |
0.000 |
y |
0.369 |
-28.152 |
0.000 |
z |
0.000 |
0.000 |
-26.826 |
|
Traceless |
| x | y | z |
x |
6.855 |
0.369 |
0.000 |
y |
0.369 |
-4.422 |
0.000 |
z |
0.000 |
0.000 |
-2.433 |
|
Polar |
3z2-r2 | -4.866 |
x2-y2 | 7.518 |
xy | 0.369 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.280 |
0.056 |
0.000 |
y |
0.056 |
1.770 |
0.000 |
z |
0.000 |
0.000 |
1.542 |
<r2> (average value of r
2) Å
2
<r2> |
84.781 |
(<r2>)1/2 |
9.208 |