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 |
3140 |
3015 |
0.67 |
|
|
|
2 |
A |
1419 |
1362 |
10.00 |
|
|
|
3 |
A |
1318 |
1265 |
20.91 |
|
|
|
4 |
A |
1138 |
1093 |
202.58 |
|
|
|
5 |
A |
1078 |
1035 |
57.19 |
|
|
|
6 |
A |
820 |
787 |
98.51 |
|
|
|
7 |
A |
448 |
430 |
3.70 |
|
|
|
8 |
A |
311 |
299 |
1.31 |
|
|
|
9 |
A |
162 |
156 |
0.71 |
|
|
|
10 |
A |
77 |
74 |
0.63 |
|
|
|
11 |
B |
3151 |
3026 |
15.95 |
|
|
|
12 |
B |
1365 |
1311 |
7.10 |
|
|
|
13 |
B |
1251 |
1202 |
36.52 |
|
|
|
14 |
B |
1110 |
1066 |
23.88 |
|
|
|
15 |
B |
803 |
771 |
118.93 |
|
|
|
16 |
B |
432 |
415 |
12.10 |
|
|
|
17 |
B |
382 |
366 |
7.68 |
|
|
|
18 |
B |
330 |
317 |
11.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9366.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8994.9 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 |
0.074 |
|
|
|
2 |
C |
0.074 |
|
|
|
3 |
H |
0.209 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
F |
-0.257 |
|
|
|
6 |
F |
-0.257 |
|
|
|
7 |
Cl |
-0.026 |
|
|
|
8 |
Cl |
-0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.022 |
0.022 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.229 |
-2.386 |
0.000 |
y |
-2.386 |
-49.665 |
0.000 |
z |
0.000 |
0.000 |
-49.321 |
|
Traceless |
| x | y | z |
x |
5.264 |
-2.386 |
0.000 |
y |
-2.386 |
-2.890 |
0.000 |
z |
0.000 |
0.000 |
-2.374 |
|
Polar |
3z2-r2 | -4.747 |
x2-y2 | 5.436 |
xy | -2.386 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.991 |
0.790 |
0.000 |
y |
0.790 |
6.468 |
0.000 |
z |
0.000 |
0.000 |
6.913 |
<r2> (average value of r
2) Å
2
<r2> |
249.407 |
(<r2>)1/2 |
15.793 |