Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3251 |
3141 |
7.70 |
|
|
|
2 |
A' |
1833 |
1771 |
75.53 |
|
|
|
3 |
A' |
1368 |
1322 |
107.35 |
|
|
|
4 |
A' |
1267 |
1225 |
210.61 |
|
|
|
5 |
A' |
1168 |
1129 |
166.05 |
|
|
|
6 |
A' |
937 |
906 |
65.09 |
|
|
|
7 |
A' |
624 |
603 |
2.99 |
|
|
|
8 |
A' |
484 |
468 |
1.94 |
|
|
|
9 |
A' |
232 |
224 |
4.79 |
|
|
|
10 |
A" |
780 |
754 |
35.55 |
|
|
|
11 |
A" |
580 |
560 |
0.34 |
|
|
|
12 |
A" |
310 |
299 |
4.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6416.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6200.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.391 |
|
|
|
2 |
C |
-0.065 |
|
|
|
3 |
F |
-0.169 |
|
|
|
4 |
F |
-0.180 |
|
|
|
5 |
F |
-0.206 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.268 |
0.181 |
0.000 |
1.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.422 |
1.115 |
0.000 |
y |
1.115 |
-29.043 |
0.000 |
z |
0.000 |
0.000 |
-25.778 |
|
Traceless |
| x | y | z |
x |
2.989 |
1.115 |
0.000 |
y |
1.115 |
-3.944 |
0.000 |
z |
0.000 |
0.000 |
0.955 |
|
Polar |
3z2-r2 | 1.910 |
x2-y2 | 4.622 |
xy | 1.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.509 |
0.570 |
0.000 |
y |
0.570 |
4.368 |
0.000 |
z |
0.000 |
0.000 |
1.955 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |