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' |
3101 |
2998 |
30.78 |
|
|
|
2 |
A' |
3035 |
2934 |
8.85 |
|
|
|
3 |
A' |
3032 |
2931 |
46.18 |
|
|
|
4 |
A' |
1521 |
1471 |
0.95 |
|
|
|
5 |
A' |
1499 |
1449 |
1.60 |
|
|
|
6 |
A' |
1432 |
1384 |
28.02 |
|
|
|
7 |
A' |
1404 |
1357 |
2.08 |
|
|
|
8 |
A' |
1127 |
1089 |
24.99 |
|
|
|
9 |
A' |
1058 |
1023 |
76.65 |
|
|
|
10 |
A' |
888 |
859 |
18.26 |
|
|
|
11 |
A' |
409 |
396 |
6.46 |
|
|
|
12 |
A" |
3115 |
3011 |
45.61 |
|
|
|
13 |
A" |
3073 |
2971 |
22.81 |
|
|
|
14 |
A" |
1479 |
1430 |
6.00 |
|
|
|
15 |
A" |
1301 |
1258 |
0.10 |
|
|
|
16 |
A" |
1188 |
1149 |
5.41 |
|
|
|
17 |
A" |
816 |
789 |
0.61 |
|
|
|
18 |
A" |
262 |
254 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14869.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 14376.1 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 |
0.089 |
|
|
|
2 |
C |
-0.332 |
|
|
|
3 |
F |
-0.290 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.104 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.742 |
0.748 |
0.000 |
1.895 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.798 |
-0.196 |
0.000 |
y |
-0.196 |
-18.199 |
0.000 |
z |
0.000 |
0.000 |
-18.229 |
|
Traceless |
| x | y | z |
x |
-2.584 |
-0.196 |
0.000 |
y |
-0.196 |
1.315 |
0.000 |
z |
0.000 |
0.000 |
1.270 |
|
Polar |
3z2-r2 | 2.540 |
x2-y2 | -2.599 |
xy | -0.196 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.811 |
-0.121 |
0.000 |
y |
-0.121 |
3.746 |
0.000 |
z |
0.000 |
0.000 |
3.543 |
<r2> (average value of r
2) Å
2
<r2> |
51.443 |
(<r2>)1/2 |
7.172 |