Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
2986 |
2868 |
60.30 |
|
|
|
2 |
A' |
1872 |
1797 |
84.68 |
|
|
|
3 |
A' |
1422 |
1366 |
34.87 |
|
|
|
4 |
A' |
1326 |
1273 |
136.38 |
|
|
|
5 |
A' |
1221 |
1173 |
192.78 |
|
|
|
6 |
A' |
847 |
814 |
38.01 |
|
|
|
7 |
A' |
700 |
672 |
34.47 |
|
|
|
8 |
A' |
519 |
499 |
15.35 |
|
|
|
9 |
A' |
425 |
408 |
3.82 |
|
|
|
10 |
A' |
251 |
241 |
6.08 |
|
|
|
11 |
A" |
1210 |
1162 |
267.31 |
|
|
|
12 |
A" |
983 |
944 |
13.02 |
|
|
|
13 |
A" |
521 |
500 |
1.30 |
|
|
|
14 |
A" |
303 |
291 |
0.82 |
|
|
|
15 |
A" |
69 |
66 |
11.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7327.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7036.5 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.773 |
|
|
|
2 |
C |
0.159 |
|
|
|
3 |
O |
-0.334 |
|
|
|
4 |
F |
-0.237 |
|
|
|
5 |
F |
-0.257 |
|
|
|
6 |
F |
-0.257 |
|
|
|
7 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.570 |
0.292 |
0.000 |
1.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
127.902 |
(<r2>)1/2 |
11.309 |